Phonons and related properties of extended systems from density-functional perturbation theory

Abstract

This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several specialized topics are treated, including the implementation for metals, the calculation of the response to macroscopic electric fields and their relevance to long wave-length vibrations in polar materials, the response to strain deformations, and higher-order responses. The success of this methodology is demonstrated with a number of applications existing in the literature.

52 pages, 14 figures, submitted to Review of Modern Physics

Cited by in corpus (1727)

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• The role of spin in the calculation of Hubbard $U$ and Hund's $J$ parameters from first principles
• Ultrafast dynamics of electrons and phonons: from the two-temperature model to the time-dependent Boltzmann equation
• Phonon anharmonicity: a pertinent review of recent progress and perspective
• Thermoelectric transport properties of silicon: Towards an ab initio approach
• Topological phonons in oxide perovskites controlled by light
• First-Principles Calculation of Thermal Transport in the Metal/Graphene System
• Direct Method for Calculating Temperature-Dependent Transport Properties
• Electron-phonon interaction in Graphite Intercalation Compounds
• Coupling between magnetic ordering and structural instabilities in perovskite biferroics: A first-principles study
• Roadmap on Electronic Structure Codes in the Exascale Era
• The Magnetoelectric Effect in Transition Metal Oxides: Insights and the Rational Design of New Materials from First Principles
• Structural and dielectric properties of Sr${}_2$TiO${}_4$ from first principles
• Si-compatible candidates for high-K dielectrics with the Pbnm perovskite structure
• Thermoelasticity of Fe2+-bearing bridgmanite
• High-T${}_c$ Superconductivity in doped boron-carbon clathrates
• Manipulating charge-density-wave in monolayer $1T$-TiSe${}_2$ by strain and charge doping: A first-principles investigation
• Hole-Doped Room-Temperature Superconductivity in H${}_3$S${}_{1-x}$Z${}_x$ (Z=C, Si)
• Efficient Anharmonic Lattice Dynamics Calculations of Thermal Transport in Crystalline and Disordered Solids
• Predicting charge transport in the presence of polarons: The beyond-quasiparticle regime in SrTiO${}_3$
• General invariance and equilibrium conditions for lattice dynamics in 1D, 2D, and 3D materials
• Computation of correlation-induced atomic displacements and structural transformations in paramagnetic KCuF3 and LaMnO3
• Phase Stability of TiO${}_2$ Polymorphs from Diffusion Quantum Monte Carlo
• Effect of modulations of doping and strain on the electron transport in monolayer MoS_2
• Effect of paramagnetic impurities on superconductivity in polyhydrides: $\text{s}$-wave order parameter in Nd-doped LaH${}_{10}$
• Dynamical, dielectric, and elastic properties of GeTe
• Prediction Of A Multi-Center Bonded Solid Boron Hydride for Hydrogen Storage
• Possibility of superconductivity in graphite intercalated with alkaline earths investigated with density functional theory
• Ideal Intersecting Nodal Ring Phonons in a Body-Centered Cubic C${}_8$
• Weak Dimensionality Dependence and Dominant Role of Ionic Fluctuations in the Charge-Density-Wave Transition of NbSe${}_2$
• Unified ab initio formulation of flexoelectricity and strain-gradient elasticity
• Lattice Dynamics Calculations based on Density-functional Perturbation Theory in Real Space
• High-Temperature Ferromagnetic Semiconductors: Janus Monolayer Vanadium Trihalides
• Direct prediction of phonon density of states with Euclidean neural networks
• Tetrahedrally coordinated carbonates in Earth's lower mantle
• High-temperature neutron diffraction and first-principles study of temperature-dependent crystal structures and atomic vibrations in Ti3AlC2, Ti2AlC, and Ti5Al2C3
• Prediction of phonon-mediated superconductivity with high critical temperature in the two-dimensional topological semimetal W2N3
• High thermoelectric performance in the hexagonal bilayer structure consisting of light boron and phosphorus elements
• i-PI 3.0: a flexible and efficient framework for advanced atomistic simulations
• Phonon-mediated Superconductivity in Silicene
• On the mass of atoms in molecules: Beyond the Born-Oppenheimer approximation
• Giant anharmonicity suppresses superconductivity in AlH${}_3$ under pressure
• Electron-phonon scattering and thermoelectric transport in $p$-type PbTe from first principles
• Phonon collapse and van der Waals melting of the 3D charge density wave of VSe${}_2$
• Ab initio downfolding for electron-phonon coupled systems: constrained density-functional perturbation theory (cDFPT)
• Mechanisms of pyroelectricity in three- and two-dimensional materials
• Phase Diagram and Superconductivity of Calcium Borohyrides at Extreme Pressures
• Modelling the dielectric constants of crystals using machine learning
• Persisting of Polar Distortion with Electron Doping in Lone-Pair Driven Ferroelectrics
• Manipulating charge-density-wave in $1T$-TaS${}_2$ by charge carrier doping: A first-principles investigation
• Deformation potential extraction and computationally efficient mobility calculations in silicon from first principles
• Catalogue of topological phonon materials
• Strong interband interaction in the excitonic insulator phase of Ta${}_2$NiSe${}_5$
• Electric field control of Jahn-Teller distortions in bulk perovskites
• Benchmark of density functional theory for superconductors in elemental materials
• Ab initio studies of phonon softening and high pressure phase transitions of alpha-quartz SiO2
• Novel Strongly Correlated Europium Superhydrides
• A path-integral molecular dynamics simulation of diamond
• High-throughput computation of Raman spectra from first principles
• Terahertz phonon engineering with van der Waals heterostructures
• Electronic structure of heavily-doped graphene: the role of foreign atom states
• Generalization of Fourier's law into viscous heat equations
• Spintronic properties and stability of the half-Heusler alloys LiMnZ (Z=N, P, Si)
• First-principles calculations of the superconducting properties in Li-decorated monolayer graphene within the anisotropic Migdal-Eliashberg formalism
• Unified theory of electron-phonon renormalization and phonon-assisted optical absorption
• Multinary Alloying Suppresses Defect Formation in Emerging Inorganic Solar Cells
• Long-range quadrupole electron-phonon interaction from first principles
• Enhanced electron-phonon interaction in multi-valley materials
• Vibrational spectrum and electron-phonon coupling of doped solid picene from first principles
• Anharmonic lattice dynamics via the special displacement method
• Metal-Insulator Transition and Lattice Instability of Paramagnetic V2O3
• Polar phonons and intrinsic dielectric response of the ferromagnetic insulating spinel CdCr${}_2$S${}_4$ from first principles
• Modulation of the thermodynamic, kinetic and magnetic properties of the hydrogen monomer on graphene by charge doping
• Intrinsic Charge Transport in Stanene: Roles of Bucklings and Electron-Phonon Couplings
• Insights into the Phase Diagram of Bismuth Ferrite from Quasi-Harmonic Free Energy Calculations
• First-principles theory of spatial dispersion: Dynamical quadrupoles and flexoelectricity
• Anharmonic Phonon Quasiparticle Theory of Zero-point and Thermal Shifts in Insulators: Heat Capacity, Bulk Modulus, and Thermal Expansion
• Iron superhydrides FeH5 and FeH6: stability, electronic properties and superconductivity
• Accessing the anisotropic non-thermal phonon populations in black phosphorus
• Effects of Hexagonal Boron Nitride Encapsulation on the Electronic Structure of Few-layer MoS${}_2$
• Ab-initio theory of metal-insulator interfaces in a finite electric field
• Engineering of Atomic-Scale Flexoelectricity at Grain Boundaries
• Electronic, optical and thermal properties of the hexagonal and fcc Ge2Sb2Te5 chalcogenide from first-principle calculations
• Current-density implementation for calculating flexoelectric coefficients
• Optic phonons and the soft mode in 2H-NbSe2
• Ab initio simulations of the kinetic properties of the hydrogen monomer on graphene
• Observation of plasmon-phonon coupling in natural 2D graphene-talc heterostructures
• Competing Coulomb and electron-phonon interactions in NbS${}_2$
• Magnetic Collapse and the Behavior of Transition Metal Oxides at High Pressure
• Vibrational and electron-phonon coupling properties of \b{eta}-Ga2O3 from first-principles calculations: Impact on the mobility and breakdown field
• Ab initio study on lattice thermal conductivity of Cu${}_2$O using GGA and hybrid density functional methods
• Deep-learning density functional perturbation theory
• GPU Acceleration of Large-Scale Full-Frequency GW Calculations
• Superconductivity and Equation of State of Distorted fcc-Lanthanum above Megabar Pressures
• X-ray Linear Dichroism in cubic compounds: the case of Cr3+ in MgAl2O4
• Metal-insulator transition and local-moment collapse in FeO under pressure
• Temperature-induced topological phase transitions: promoted vs. suppressed non-trivial topology
• High-temperature Superconductivity in Layered Nitrides β-Li${}_x$MNCl (M = Ti, Zr, Hf): Insights from Density-functional Theory for Superconductors
• Electron-phonon interaction in the solid form of the smallest fullerene C${}_{20}$
• Point defects and dopants of boron arsenide from first-principles calculations: donor compensation and doping asymmetry
• Piezoelectricity in planar boron nitride via a geometric phase
• Electrons and phonons in the ternary alloy CaAl${}_{2-x}$Si${}_x$} as a function of composition
• Temperature Effect on Phonon Dispersion Stability of Zirconium by Machine Learning-driven Atomistic Simulations
• Ab initio electron-phonon interactions in correlated electron systems
• Prediction of High-Tc conventional Superconductivity in the Ternary Lithium Borohydride System
• Strong electron-phonon coupling and its influence on the transport and optical properties of hole-doped single-layer InSe
• Enhanced Static Approximation to the Electron Self-Energy Operator for Efficient Calculation of Quasiparticle Energies
• Imperfections are not 0 K: free energy of point defects in crystals
• Strong anharmonicity and high thermoelectric efficiency in high temperature SnS from first-principles
• Electron-phonon interaction at the Be(0001) surface
• Exotic s-wave superconductivity in alkali-doped fullerides
• Structural and electronic properties of MgO nanotube clusters
• Theory of electron-plasmon coupling in semiconductors
• First-principles study of the mobility of SrTiO${}_3$
• Non-adiabatic phonons within the doped graphene layers of XC${}_6$ compounds
• High-pressure phase diagram of hydrogen and deuterium sulfides from first principles: structural and vibrational properties including quantum and anharmonic effects
• Unified Model of Ferroelectricity Induced by Spin Order
• Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiO
• Type-I and type-II Nodal Lines Coexistence in the Antiferromagnetic monolayer CrAs${}_2$
• Electron-phonon coupling, superconductivity and nontrivial band topology in NbN polytypes
• Polarizing oxygen vacancies in insulating metal oxides under high electric field
• Nontrivial Quantum Geometry and the Strength of Electron-Phonon Coupling
• Absence of conventional room temperature superconductivity at high pressure in carbon doped H${}_3$S
• The phonon thermal Hall angle in black phosphorus
• {\it Ab initio} ${}^{27}Al$ NMR chemical shifts and quadrupolar parameters for $A{l}_2{O}_3$ phases and their precursors
• Dynamical stability of two-dimensional metals in the periodic table
• Quasi-harmonic temperature dependent elastic constants: applications to silicon, aluminum, and silver
• Proposal for midinfrared light--induced ferroelectricity in oxide paraelectrics
• Charge-density-wave phase, mottness and ferromagnetism in monolayer $1T$-NbSe${}_2$
• Detecting electron-phonon couplings during photo-induced phase transition
• Direct and converse flexoelectricity in two-dimensional materials
• Crossover from Boltzmann to Wigner thermal transport in thermoelectric skutterudites
• A new structure of two-dimensional allotropes of group V elements
• Electron-Phonon Interactions for Optical Phonon Modes in Few-Layer Graphene
• Exciton lifetime and optical linewidth profile via exciton-phonon interactions: Theory and first-principles calculations for monolayer MoS${}_2$
• Effects of intense optical phonon pumping on the structure and electronic properties of yttrium barium copper oxide
• ab inito local vibrational modes of light impurities in silicon
• Thickness and strain effects on the thermoelectric transport in nanostructured Bi2Se3
• Thermal Expansion in Insulating Solids From First Principles
• A finite field approach to solving the Bethe Salpeter equation
• Anharmonicity in Raman-active phonon modes in atomically thin MoS${}_2$
• Spin flip lifetimes in superconducting atom chips: BCS versus Eliashberg theory
• Ab Initio Electron-Phonon Interactions Using Atomic Orbital Wavefunctions
• Boltzmann Transport in Nanostructures as a Friction Effect
• Thermoelastic properties of $\alpha$-iron from first-principles
• Oxygen Vacancy Induced Flat Phonon Mode at FeSe /SrTiO3 interface
• Raman spectra of BN-nanotubes: Ab-initio and bond-polarizability model calculations
• Strong coupling superconductivity in trilayer film LiB${}_2$C${}_2$
• Quantum mechanical modeling of anharmonic phonon-phonon scattering in nanostructures
• Multi-state data storage in a two-dimensional stripy antiferromagnet implemented by magnetoelectric effect
• Long-range electrostatic contribution to the electron-phonon couplings and mobilities of two-dimensional and bulk materials
• En route to high Tc superconductivity via Rb substitution of guest metal atoms in SrB3C3 clathrate
• Rare-earth/transition-metal magnets at finite temperature: Self-interaction-corrected relativistic density functional theory in the disordered local moment picture
• Electron-Phonon Interactions Using the PAW Method and Wannier Functions
• Bulk Aluminum at High Pressure: A First-Principles Study
• Macroscopic Polarization from Antiferrodistortive Cycloids in Ferroelastic SrTiO${}_3$
• High-throughput first principles search for new ferroelectrics
• Multi-gap topology and non-Abelian braiding of phonons from first principles
• Direct calculation of the linear thermal expansion coefficients of MoS2 via symmetry-preserving deformations
• Neutron Diffraction Measurements and First Principles Study of Thermal Motion of Atoms in Select M_{n+1}AX_n and Binary MX Transition Metal Carbide Phases
• All-Electron, Real-Space Perturbation Theory for Homogeneous Electric Fields: Theory, Implementation, and Application within DFT
• Prediction of intrinsic ferroelectricity and large piezoelectricity in monolayer arsenic chalcogenides
• Locality of the anomalous Hall conductivity
• Quantum Monte Carlo calculations of energy gaps from first principles
• Dynamical mean-field approach to materials with strong electronic correlations
• Strain engineering of magnetic states of vacancy-decorated hexagonal boron nitride
• Detuning the Honeycomb of $\alpha$-RuCl${}_3$: Pressure-Dependent Optical Studies Reveal Broken Symmetry
• Thermal conductivity and Lorenz ratio of metals at intermediate temperature: a first-principles analysis
• Gated Tuned Superconductivity and Phonon Softening in Mono- and Bilayer MoS${}_2$
• Theory of thermal expansion: Quasi-harmonic approximation and corrections from quasiparticle renormalization
• Non-adiabatic Kohn Anomaly in Heavily Boron-doped Diamond
• Competition between the electronic and phonon-mediated scattering channels in the out-of-equilibrium carrier dynamics of semiconductors: an ab-initio approach
• Advanced DFT-NEGF transport techniques for novel 2D-material and device exploration including HfS2/WSe2 van-der-Waals Heterojunction TFET and WTe2/WS2 metal/semiconductor contact
• Topological quantisation and gauge invariance of charge transport in liquid insulators
• Spin Gapless Semiconducting Nature in Co-rich Co1+xFe1-xCrGa: Insight and Advancements
• Origin of the Counterintuitive Dynamic Charge in the Transition-Metal Dichalcogenides
• First-principles Calculation of Atomic Forces and Structural Distortions in Strongly Correlated Materials
• Electron energy-loss and inelastic X-ray scattering cross sections from time-dependent density-functional perturbation theory
• First-principles study of pyroelectricity in GaN and ZnO
• Charge density wave instability and pressure-induced superconductivity in bulk 1T-NbS2
• Phoebe: a High-Performance Framework for Solving Phonon and Electron Boltzmann Transport Equations
• Fast and accurate predictions of covalent bonds in chemical space
• Lattice Dynamics and Specific Heat of $\alpha$ - GeTe: a theoretical and experimental study
• As-Li electrides under high pressure: superconductivity, plastic, and superionic states
• Ab initio calculation of spin fluctuation spectra using time dependent density functional perturbation theory, planewaves, and pseudopotentials
• Next-to-Leading Order Ab Initio Electron-Phonon Scattering
• Ab initio linear response and frozen phonons for the relaxor PMN (PbMg1/3Nb2/3O3)
• Piezoelectricity in two-dimensional materials: a comparative study between lattice dynamics and ab-initio calculations
• Structure-Composition-Property Relationships in Antiperovskite Nitrides: Guiding a Rational Alloy Design
• Electric fields with ultrasoft pseudo-potentials: applications to benzene and anthracene
• Anharmonic effects in MgB2? A comparative inelastic X-ray scattering and Raman study
• Ab initio calculation of carrier mobility in semiconductors including ionized-impurity scattering
• Ab initio Study of Cross-Interface Electron-Phonon Couplings in FeSe Thin Films on SrTiO${}_3$ and BaTiO${}_3$
• Time-linear scaling NEGF methods for real-time simulations of interacting electrons and bosons. I. Formalism
• Dopant-induced plasmon decay in graphene
• Ternary Semiconductors NiZrSn and CoZrBi with half-Heusler structure: a first-principles study
• Phonons and electron-phonon coupling in graphene-h-BN heterostructures
• Characterization of oxygen defects in diamond by means of density functional theory calculations
• Vibronic response of a spin-1/2 state from a carbon impurity in two-dimensional WS${}_2$
• Enhanced thermo-mechanical properties of 212 MAX phase borides Zr2AB2 (A = In, Tl): an ab-initio understanding
• Hydrogen supersaturated layers in H/D plasma-loaded tungsten: A global model based on thermodynamics, kinetics and density functional theory data
• Switchable and tunable Rashba-type spin splitting in covalent perovskite oxides
• Higgs-mode resonance in third harmonic generation in NbN superconductors: multiband electron-phonon coupling, impurity scattering, and polarization-angle dependence
• Correlation energy within exact-exchange ACFD theory: systematic development and simple approximations
• Superconductivity in two-dimensional phosphorus carbide (${\beta }_0$-PC)
• Isotope effect and bond-stretching phonon anomaly in high-Tc cuprates
• Ultrafast Hot Phonon Dynamics in MgB${}_2$ Driven by Anisotropic Electron-Phonon Coupling
• Phonon anomalies and dynamic stripes
• First principles search for $n$-type oxide, nitride, and sulfide thermoelectrics
• Two-dimensional topological superconductivity candidate in van der Waals layered material
• Accurate prediction of Hall mobilities in two-dimensional materials through gauge-covariant quadrupolar contributions
• Superconductivity emerging from a stripe charge order in IrTe2 nanoflakes
• Exploring approximations to the GW self-energy ionic gradients
• Dynamic Rashba-Dresselhaus Effect
• Elasticity of Diamond at High Pressures and Temperatures
• Electron-phonon coupling superconductivity in 2D orthorhombic MB6 (M=Mg, Ca) and hexagonal MB6 (M=Mg, Ca, Sc, Ti, Sr, Y)
• Theoretical determination of the Raman spectra of MgSiO3 perovskite and post-perovskite at high pressure
• Intrinsic ferromagnetism and restrictive thermodynamic stability in MA${}_2$N${}_4$ and Janus VSiGeN${}_4$ monolayers
• Ab initio self-consistent many-body theory of polarons at all couplings
• Reliable lattice dynamics from an efficient density functional
• Screening of electron-phonon coupling in graphene on Ir(111)
• Absence of phonon-mediated superconductivity in La${}_3$Ni${}_2$O${}_7$ under pressure
• Beyond the random phase approximation with a local exchange vertex
• Electron-Phonon Properties of Pnictide Superconductors
• Correlation-driven topological Fermi surface transition in FeSe
• High-temperature magnetostructural transition in van der Waals-layered a-MoCl3
• Phonon Eigenspectrum-Based Formulation of the Atomistic Green's Function Method
• Raman scattering investigation of the electron-phonon coupling in superconducting Nd(O,F)BiS${}_2$
• Temperature evolution of infrared- and Raman-active phonons in graphite
• First-principles study of excitonic effects in Raman intensities
• Pressure dependence of elastic and dynamical properties of zinc-blende ZnS and ZnSe from first principle calculation
• Electron-phonon coupling in crystalline organic semiconductors: Microscopic evidence for nonpolaronic charge carriers
• Electromagnon dispersion probed by inelastic x-ray scattering
• First-principles study on the double-dome superconductivities in kagome material CsV${}_3$Sb${}_5$ under pressure
• Assessment of long-range-corrected exchange-correlation kernels for solids: accurate exciton binding energies via an empirically scaled Bootstrap kernel
• Solubility in Zr-Nb alloys from first-principles
• Unmasking the Origin of Kinks in the Photoemission Spectra of Cuprate Superconductors
• Unified ab initio description of Fröhlich electron-phonon interactions in two-dimensional and three-dimensional materials
• First-principles envelope-function theory for lattice-matched semiconductor heterostructures
• Strongly Tunable Anisotropic Thermal Transport in MoS2 by Strain and Lithium Intercalation: First--Principles Calculations
• Path integral Monte Carlo simulations of dense carbon-hydrogen plasmas
• Frequency splitting of chiral phonons from broken time reversal symmetry in CrI${}_3$
• Multiferroic materials based on transition-metal dichalcogenides: Potential platform for reversible control of Dzyaloshinskii-Moriya interaction and skyrmion via electric field
• Band gap renormalization, carrier mobilities, and the electron-phonon self-energy in crystalline naphthalene
• The road to room-temperature conventional superconductivity
• Near Kohn anomalies in the phonon dispersion relations of lead chalcogenides
• Pre-melting hcp to bcc Transition in Beryllium
• Infrared phonon spectra of quasi-one-dimensional Ta${}_2$NiSe${}_5$ and Ta${}_2$NiS${}_5$
• High thermoelectric efficiency in monolayer PbI${}_2$ from 300 K to 900 K
• First-principles study of vibrational and dielectric properties of β-Si3N4
• Prediction of New Ground State Crystal Structure of Ta2O5
• Strong Anharmonic and Quantum Effects in Pm-3n AlH3 Under High Pressure: A First-Principles Study
• First-principles study of magnon-phonon interactions in gadolinium iron garnet
• Al-Based Few-Hydrogen Metal-Bonded Perovskite High-$T_c$ Superconductor Al${}_4$H up to 54 K under Atmospheric Pressure
• Thermal conductivity of amorphous and crystalline GeTe thin film at high temperature: Experimental and theoretical study
• Substrate enhanced superconductivity in Li-decorated graphene
• Ab initio theory of plasmonic superconductivity within the Eliashberg and density-functional formalisms
• Anharmonic interatomic force constants and thermal conductivity from Grüneisen parameters: an application to graphene
• Effect of doping on lattice instabilities of single-layer 1H-TaS2
• Photoelasticity of sodium silicate glass from first principles
• Evidence of ideal excitonic insulator in bulk MoS2 under pressure
• CoFeVSb: A Promising Candidate for Spin Valve and Thermoelectric Applications
• Superconductivity in intercalated group-IV honeycomb structures
• Transferability of neural network potentials for varying stoichiometry: phonons and thermal conductivity of Mn${}_x$Ge${}_y$ compounds
• Electron-phonon superconductivity in $A$Pt${}_3$P compounds: from weak to strong coupling
• Structural, Elastic and Electronic Properties of $SmFe{O}_3$ using Density Functional Theory
• Anisotropic superconducting gaps in YNi${}_2$B${}_2$C: A first-principles investigation
• Theory of excitonic polarons: From models to first-principles calculations
• Thermoelastic Properties of Ringwoodite [Fe_x,Mg_(1-x)]_2SiO_4: Its Relationship to the 520 km Seismic Discontinuity
• Lattice dynamics and thermophysical properties of h.c.p. Os and Ru from the quasi-harmonic approximation
• Strain induced ${\mathbb{Z}}_2$ topological insulating state of $\beta$-As${}_2$Te${}_3$
• Polarization fluctuations in insulators and metals: New and old theories merge
• Electronic, dynamical and superconducting properties of CaBeSi
• Phononic Self energy effects and superconductivity in CaC${}_6$
• Special Quasi-ordered Structures: role of short-range order in the semiconductor alloy (GaN)${}_{1-x}$(ZnO)${}_x$
• Microscopic Theory for Coupled Atomistic Magnetization and Lattice Dynamics
• Highly anisotropic electronic transport properties of monolayer and bilayer phosphorene from first principles
• Pressure induced superconductivity in WB2 and ReB2 through modifying the B layers
• Weak phonon-mediated pairing in BiS${}_2$ superconductor from first principles
• Quantum Plasmonic Nanoantennas
• Phonon- and defect-limited electron and hole mobility of diamond and cubic boron nitride: a critical comparison
• Evaluating Computational Shortcuts in Supercell-Based Phonon Calculations of Molecular Crystals: The Instructive Case of Naphthalene
• Electron-phonon interaction in Ca2N monolayer: intrinsic mobility of electrene
• Modelling magnetism of C at O and B monovacancies in graphene
• Vibrational Recognition of Adsorption Sites for Carbon Monoxide on Platinum and Platinum-Ruthenium Surfaces
• Stress effects on the Raman spectrum of an amorphous material: theory and experiment on a-Si:H
• First-principles thermodynamics of transition metals and alloys: W, NiAl, PdTi
• The Ag...Ag dispersive interaction and exotic physical properties of Ag3Co(CN)6
• D-carbon: A New sp3 Carbon Allotrope
• Valley-engineering mobilities in two-dimensional materials
• Theoretical search for superconductivity in Sc3XB perovskites and weak ferromagnetism in Sc3X (X = Tl, In, Ga, Al)
• Reduced thermal conductivity of TiNiSn/HfNiSn superlattices
• Short-range order and compositional phase stability in refractory high-entropy alloys via first principles theory and atomistic modelling: NbMoTa, NbMoTaW and VNbMoTaW
• Full-bandwidth anisotropic Migdal-Eliashberg theory and its application to superhydrides
• Fast Free Energy Calculations for Unstable High-Temperature Phases
• Density-operator theory of orbital magnetic susceptibility in periodic insulators
• Thermodynamic stabilities of ternary metal borides: An ab initio guide for synthesizing layered superconductors
• Raman study of lattice dynamics in Weyl semimetal TaAs
• Disproportionation Phenomena on Free and Strained Sn/Ge(111) and Sn/Si(111) Surfaces
• Dominant Phonon Wavevectors and Strain-induced Splitting of the 2D Graphene Raman Mode
• Creation of single vacancies in hBN with electron irradiation
• Electron-phonon superconductivity and charge density wave instability in the layered titanium-based pnictide BaTi${}_2$Sb${}_2$O
• Temperature-filling phase diagram of the two-dimensional Holstein model in the thermodynamic limit by self-consistent Migdal approximation
• The role of van der Waals and exchange interactions in high-pressure solid hydrogen
• Temperature effects on the electronic band structure of PbTe from first principles
• Interplay between magnetism and short-range order in medium- and high-entropy alloys: CrCoNi, CrFeCoNi, and CrMnFeCoNi
• Multiple plasmon resonances in naturally-occurring multiwall nanotubes: infrared spectra of chrysotile asbestos
• Coexistience of phononic six-fold, four-fold and three-fold excitations in ternary antimonide Zr3Ni3Sb4
• Photoemission Signatures of Non-Equilibrium Carrier Dynamics from First Principles
• Superconductive materials with MgB2-like structures from data-driven screening
• Photoelasticity of crystalline and amorphous silica from first principles
• Intermediate Polaronic Charge Transport in Organic Crystals from a Many-Body First-Principles Approach
• The electronic-structure origin of the anisotropic thermopower of nanolaminated Ti3SiC2 determined by polarized x-ray spectroscopy and Seebeck measurements
• Extreme Electron-Phonon Coupling in Boron-based Layered Superconductors
• Metal Borohydrides as high-$T_c$ ambient pressure superconductors
• Post-stishovite transition in hydrous aluminous SiO2
• Phonon effects on x-ray absorption and nuclear magnetic resonance spectroscopies
• Transversal flexoelectric coefficient for nanostructures at finite deformations from first principles
• First-principles calculations of the vibrational properties of bulk CdSe and CdSe nanowires
• Momentum-resolved electron-phonon interaction in lead determined by neutron resonance spin-echo spectroscopy
• Electron-mediated phonon-phonon coupling drives the vibrational relaxation of CO on Cu(100)
• Temperature- and vacancy-concentration-dependence of heat transport in Li${}_3$ClO from multi-method numerical simulations
• Structural stability and energy-gap modulation through atomic protrusion in freestanding bilayer silicene
• Turbulent hydrodynamics in strongly correlated Kagome metals
• Smallest [5,6]fullerene as building blocks for 2D networks with superior stability and enhanced photocatalytic performance
• Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction
• Vibrational and dielectric properties of the bulk transition metal dichalcogenides
• Probing lattice dynamics and electron-phonon coupling in topological nodal-line semimetal ZrSiS
• Isotope effect in superconducting lanthanum hydride under high compression
• Fast relaxation of photo-excited carriers in 2D transition metal dichalcogenides
• Density Functional Theory for Plasmon-Assisted Superconductivity
• Tunable vertical ferroelectricity and domain walls by interlayer sliding in $\beta$-ZrI${}_2$
• Electronic structure of single layer 1T-NbSe${}_2$: interplay of lattice distortions, non-local exchange, and Mott-Hubbard correlations
• Large anharmonic effect and thermal expansion anisotropy of metal chalcogenides: The case of antimony sulfide
• Origin of magnetic interactions and their influence on the structural properties of Ni2MnGa and related compounds
• Ultrafast Transient Dynamics of Adsorbates on Surfaces Deciphered: The Case of CO on Cu(100)
• First-principles study of electron transport in ScN
• Superconductivity in monolayer Ba${}_2$N electride: a first-principles study
• First principles lattice dynamics of NaCoO${}_2$
• Assessing the quality of relaxation-time approximations with fully-automated computations of phonon-limited mobilities
• Giant electron-phonon anomaly in doped La2CuO4 and other cuprates
• Simulating lattice thermal conductivity in semiconducting materials using high-dimensional neural network potential
• Temperature-dependent mechanical properties of ZrC and HfC from first principles
• Assessment on Thermal Transport Properties of Group-III Nitrides: A Classical Molecular Dynamics Study with Transferable Tersoff Type Inter-atomic Potentials
• Crystal-symmetry-based selection rules for anharmonic phonon-phonon scattering from a group theory formalism
• Ideal strength of two-dimensional stanene may reach or exceed Griffith strength estimate
• Magnetic Ordering, Anomalous Lifshitz Transition and Topological Grain Boundaries in Two-Dimensional Biphenylene Network
• Cooperation between electron-phonon coupling and electronic interaction in bilayer nickelates La${}_3$Ni${}_2$O${}_7$
• Vibrational properties of sodosilicate glasses from first-principles calculations
• X-ray absorption Debye-Waller factors from ab initio molecular dynamics
• Emergence of quantum critical charge and spin-state fluctuations near the pressure-induced Mott transition in MnO, FeO, CoO, and NiO
• Ab initio theory of free-carrier absorption in semiconductors
• Excitonic effects in two-dimensional TiSe${}_2$ from hybrid density functional theory
• Polarized resonant inelastic x-ray scattering as an ultra-fine probe of excited states in La2CuO4
• Prediction of intrinsic topological superconductivity in Mn-doped GeTe monolayer from first-principles
• First-principles study on superconductivity of P- and Cl-doped H${}_3$S
• Electron-induced non-monotonic pressure dependence of the lattice thermal conductivity of θ-TaN
• Nanoscale Surface Dynamics of Bi${}_2$Te${}_3$(111): Observation of a Prominent Surface Acoustic Wave and the Role of van der Waals Interactions
• Computational Investigation of Copper Phosphides as Conversion Anodes for Lithium-Ion Batteries
• Deep-ultraviolet Layered Oxide B2S2O9 with Strong and Robust Second Harmonic Generation
• Superconductivity and hybrid soft modes in TiSe${}_2$
• Prediction of ambient pressure superconductivity in cubic ternary hydrides with MH${}_6$ octahedra
• Structure and dynamics of oxygen adsorbed on Ag(100) vicinal surfaces
• Phonon instability and structural phase transition in Vanadium under high pressure
• Density functional theory analysis of flexural modes, elastic constants, and corrugations in strained graphene
• Effect of electron correlations on the electronic structure and phase stability of FeSe upon lattice expansion
• Record high $T_{\mathrm{c}}$ and robust superconductivity in transition metal $\delta$-Ti phase at megabar pressure
• Spin crossover in (Mg,Fe${}^{3+}$)(Si,Fe${}^{3+}$)O${}_3$ bridgmanite: effects of disorder, iron concentration, and temperature
• Strain sensitivity and superconducting properties of Nb3Sn from first principles calculations
• Macroscopic Single-Phase Monolayer Borophene on Arbitrary Substrates
• Koopmans Meets Bethe-Salpeter: Excitonic Optical Spectra without GW
• Leading components and pressure-induced color changes in N-doped lutetium hydride
• Pressure induced emission enhancement and bandgap narrowing: experimental investigations and first principles theoretical simulations on a model halide perovskite
• Anisotropy, phonon modes, and lattice anharmonicity from dielectric function tensor analysis of monoclinic cadmium tungstate
• Electron-phonon coupling and pairing mechanism in $\beta$--Bi${}_2$Pd centrosymmetric superconductor
• Two-dimensional charge density wave TaX${}_2$ (X=S, Se, Te) from first principles
• Phonon anomalies in FeS
• Defect-induced modulation of magnetic, electronic and optical properties of double perovskite oxide La${}_2$CoMnO${}_6$
• Lattice instabilities of PbZrO3/PbTiO3 [1:1] superlattices from first principles
• cij: A Python code for quasiharmonic thermoelasticity
• A combined experimental and computational study of the pressure dependence of the vibrational spectrum of solid picene C_22H_14
• Designing 3D topological insulators by 2D-Xene (X = Ge, Sn) sheet functionalization in the GaGeTe-type structures
• Spectral Fingerprints of Electron-Plasmon Coupling
• Classical and quantum ordering of protons in cold solid hydrogen under megabar pressures
• Phonon-limited Mobility of 2D Semiconductors: Quadrupole Scattering and Free-carrier Screening
• Elliott-Yafet Spin-Phonon Relaxation Times from First Principles
• Ideal strength and phonon instability of strained monolayer materials
• Ab initio lattice dynamical studies of silicon clathrate frameworks and their negative thermal expansion
• (La,Th)H${}_{10}$: the potential high-$T_c$ superconductors stabilized thermodynamically below 200 GPa
• Electron-phonon interaction and longitudinal-transverse phonon splitting in doped semiconductors
• Large negative magnetoresistance and pseudogap phase in superconducting A15-type La${}_4$H${}_{23}$
• Surface Magnetization in Antiferromagnets: Classification, example materials, and relation to magnetoelectric responses
• Interplay between Bonding and Magnetism in the Adsorption of NO on Rh Clusters
• Overlapped Embedded Fragment Stochastic Density Functional Theory for Covalently Bonded Materials
• From E_{2g} to other modes : Effects of pressure on electron-phonon interaction in MgB_2
• Collective spin 1 singlet phase in high pressure oxygen
• Two-dimensional Iron Monocarbide with Planar Hypercoordinate Iron and Carbon
• Ab initio phonon self-energies and fluctuation diagnostics of phonon anomalies: Lattice instabilities from Dirac pseudospin physics in transition metal dichalcogenides
• High-Temperature Superconductivity in the Ti--H System at High Pressures
• Stabilizing a hydrogen-rich superconductor at 1 GPa by the charge-transfer modulated virtual high-pressure effect
• Phonon-mediated dimensional crossover in bilayer CrI3
• Phonon Self-Energy Corrections: To Screen, or Not to Screen
• Electron-phonon superconductivity in CaBi2 and the role of spin-orbit interaction
• Efficient ab initio Migdal-Eliashberg calculation considering the retardation effect in phonon-mediated superconductors
• Influence of vibrations on electron transport through nanoscale contacts
• Dielectric constant of supercritical water in a large pressure-temperature range
• Non-empirical Study of Superconductivity in Alkali-doped Fullerides Based on Density Functional Theory for Superconductors
• Nonadiabatic Born effective charges in metals and the Drude weight
• Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI${}_3$ two-dimensional magnets
• Dynamic electron-phonon and spin-phonon interactions due to inertia
• Infrared nano-spectroscopy of ferroelastic domain walls in hybrid improper ferroelectric Ca${}_3$Ti${}_2$O${}_7$
• QERaman: An open-source program for calculating resonance Raman spectra based on Quantum ESPRESSO
• Predicting Berborite as Potential Deep-Ultraviolet Nonlinear Optical Crystal from First Principles
• Quasi-harmonic thermoelasticity of palladium, platinum, copper, and gold from first principles
• Charge density wave induced nodal lines in LaTe${}_3$
• First-Principles Study of InVO4 under Pressure: Phase Transitions from CrVO4- to AgMnO4-Type Structure
• Novel high pressure structures and superconductivity of niobium disulfide
• Correlation strength, Lifshitz transition and the emergence of a two- to three-dimensional crossover in FeSe under pressure
• koopmans: an open-source package for accurately and efficiently predicting spectral properties with Koopmans functionals
• Thermal transport properties of metal/MoS2 interfaces from first principles
• First-principles study of superconductivity in 2D and 3D forms of PbTiSe${}_2$: Suppressed charge density wave in 1\emph{T}-TiSe${}_2$
• Density-functional calculation of static screening in 2D materials: the long-wavelength dielectric function of graphene
• Two-dimensional Boron Monosulfides: Semiconducting and Metallic Polymorphs
• Dielectric properties and lattice dynamics of alpha-PbO2-type TiO2: The role of soft phonon modes in pressure-induced phase transition to baddeleyite-type TiO2
• Invariance principles in the theory and computation of transport coefficients
• Interatomic potentials for the vibrational properties of III-V semiconductor nanostructures
• Large Piezoelectric Response of van der Waals Layered Solids
• A Finite-field Approach for $GW$ Calculations Beyond the Random Phase Approximation
• NJOY+NCrystal: an open-source tool for creating thermal neutron scattering libraries
• Theory of temperature dependent phonon-renormalized properties
• GW band structure of monolayer MoS2 using the SternheimerGW method and effect of dielectric environment
• Spin dynamics from time-dependent density functional perturbation theory
• Phonons and electron-phonon coupling in the phonon-mediated superconductor YNi2B2C
• Raman spectra of fine-grained materials from first principles
• Proximity Eliashberg theory of electrostatic field-effect-doping in superconducting films
• EPIq : an open-source software for the calculation of electron-phonon interaction related properties
• Ab Initio Theory of Superconductivity in a Magnetic Field I. : Spin Density Functional Theory For Superconductors and Eliashberg Equations
• Multi-phonon diffuse scattering in solids from first-principles: Application to layered crystals and 2D materials
• Broken adiabaticity induced by Lifshitz transition in MoS${}_2$ and WS${}_2$ single layers
• Cluster-surface and cluster-cluster interactions: Ab initio calculations and modeling of van der Waals forces
• Quasiharmonic elastic constants corrected for deviatoric thermal stresses
• Revealing the molecular structures of a-Al2O3(0001)-water interface by machine learning based computational vibrational spectroscopy
• Chemical bonding and Born charge in 1T-HfS${}_2$
• Control of spintronic and electronic properties of bimetallic and vacancy-ordered vanadium carbide MXenes via surface functionalization
• Electronic correlations at paramagnetic $(001)$ and $(110)$ NiO surfaces: Charge-transfer and Mott-Hubbard-type gaps at the surface and subsurface of $(110)$ NiO
• Electron-phonon coupling in a honeycomb borophene grown on Al(111) surface
• Tunable Low-Loss Hyperbolic Plasmon Polaritons in a T${}_d$-WTe${}_2$ Single Layer
• Nonadiabatic coupling effects in MgB${}_2$ reexamined
• Quantum anharmonic enhancement of superconductivity in $P{6}_3/mmc$ ScH${}_6$ at high pressures: a first-principles study
• Electric field effect on the thermal conductivity of wurtzite GaN
• DFT investigation of 3d transition metal NMR shielding tensors in diamagnetic systems using the gauge-including projector augmented-wave method
• A group theoretical approach to computing phonons and their interactions
• High Pressure Phase Diagram of Beryllium from \emph{Ab Initio} Free Energy Calculations
• Abinit 2025: New Capabilities for the Predictive Modeling of Solids and Nanomaterials
• Efficient first-principles methodology for the calculation of the all-phonon inelastic scattering in solids
• Superconductivity in electron-doped arsenene
• Structure and energetics of a ferroelectric organic crystal of phenazine and chloranilic acid
• Ab initio study of the structural, vibrational and optical properties of potential parent structures of nitrogen-doped lutetium hydride
• Robust high-fidelity DFT study of the lithium-graphite phase diagram
• Electron-Phonon Coupling and Quantum Correction to Topological Magnetoconductivity in Bi2GeTe4
• Anomalous thermoelectric transport phenomena from interband electron-phonon scattering
• Automated all-functionals infrared and Raman spectra
• Estimates of the thermal conductivity and the thermoelectric properties of PbTiO${}_3$ from first principles
• Giant excitonic effects in bulk vacancy-ordered double perovskites
• Machine-learning approach for discovery of conventional superconductors
• Two-gap superconductivity and decisive role of rare-earth $d$ electrons in infinite-layer nickelates
• Ab initio study of metastable occupation of tetrahedral sites in palladium hydrides and its impact on superconductivity
• Experimental and theoretical study of stable and metastable phases in sputtered CuInS${}_2$
• Local and non-local electron-phonon couplings in K3Picene and the effect of metallic screening
• Exciton-phonon interaction calls for a revision of the "exciton" concept
• Electronic, vibrational and transport properties of pnictogen substituted ternary skutterudites
• High-throughput screening of 2D materials identifies p-type monolayer WS${}_2$ as potential ultra-high mobility semiconductor
• Time-linear scaling NEGF methods for real-time simulations of interacting electrons and bosons. II. Dynamics of polarons and doublons
• Electronic and phononic properties of cinnabar: ab initio calculations and some experimental results
• Elastic anisotropy of lizardite at subduction zone conditions
• Temperature Effect on Charge-state Transition Levels of Defects in Semiconductors
• Electron-phonon scattering effects on electronic and optical properties of orthorhombic GeS
• Highly confined phonon polaritons in monolayers of oxide perovskites
• The Wannier Function Software Ecosystem for Materials Simulations
• Ultrafast photoluminescence in metals: Theory and its application to silver
• Temperature dependent elastic constants and thermodynamic properties of BAs: an ab-initio investigation
• Two Dimensional Ferromagnetic Semiconductor: Monolayer CrGeS${}_3$
• High-pressure structural and elastic properties of Tl2O3
• Quasiparticle $GW$ band structures and Fermi surfaces of bulk and monolayer NbS${}_2$
• Using high multipolar orders to reconstruct the sound velocity in piezoelectrics from lattice dynamics
• Magnetotransport in semiconductors and two-dimensional materials from first principles
• Low-dimensional phonon transport effects in ultra-narrow, disordered graphene nanoribbons
• Electronic and Vibrational Properties of gamma-AlH3
• Heat transport in insulators from ab initio Green-Kubo theory
• Transport properties of KTaO${}_3$ from first-principles
• Atomic forces by quantum Monte Carlo: application to phonon dispersion calculation
• Stability of calcium and magnesium carbonates at lower mantle thermodynamic conditions
• Manipulating superconductivity of $1T$-TiTe${}_2$ by high pressure
• Probing Lattice Dynamics and Electronic Resonances in Hexagonal Ge and SixGe1-x Alloys in Nanowires by Raman Spectroscopy
• Strong-coupling superconductivity of SrIr2 and SrRh2: Phonon engineering of metallic Ir and Rh
• Exact factorization-based density functional theory of electron-phonon systems
• Anisotropy and phonon modes from analysis of the dielectric function tensor and inverse dielectric function tensor of monoclinic yttrium orthosilicate
• Charge Density Wave Hampers Exciton Condensation in 1T-TiSe${}_2$
• Dynamics and Thermodynamics of a Novel Phase of NaAlH4
• Cavity engineering of solid-state materials without external driving
• Significant Phonon Drag Effect in Wide Bandgap GaN and AlN
• Lindemann Criterion and the Anomalous Melting Curve of Sodium
• Combined electronic excitation and knock-on damage in monolayer MoS2
• First-principles theory of infrared vibrational spectroscopy in metals and semimetals: application to graphite
• Transport Waves as Crystal Excitations
• MgPd${}_2$Sb -- the first Mg-based Heusler-type superconductor
• Phonon-assisted optical absorption of SiC polytypes from first principles
• Computational Materials Design for High Critical Temperature Superconductivity in Hole-Doped Delafossite CuAlO${}_2$: Transparent Superconductors
• Electron-phonon dynamics in 2D carbon based-hybrids XC (X = Si, Ge, Sn)
• Role of chiral two-body currents in ${}^6$Li magnetic properties in light of a new precision measurement with the relative self-absorption technique
• Encapsulated Nanowires: Boosting Electronic Transport in Carbon Nanotubes
• Uncertainty Quantification of DFT-predicted Finite Temperature Thermodynamic Properties within the Debye Model
• Discovery of enhanced lattice dynamics in a single-layered hybrid perovskite
• THz Surface Modes and Electron-Phonon Coupling in Bi${}_2$Se${}_3$(111)
• Room-Temperature Superconductivity in Boron-Nitrogen Doped Lanthanum Superhydride
• Surface Phonons in the Topological Insulators Bi2Se3 and Bi2Te3
• Coherent Phonon Transport in Two-dimensional Graphene Superstructures
• Superconductivity in graphite-diamond hybrid
• Optimization of constrained density functional theory
• Limitations of In${}_2$O${}_3$ as a transparent conducting oxide
• Thermally-Enhanced Fröhlich Coupling in SnSe
• {\it Ab initio} determination of the phase diagram of CO${}_2$ at high pressures and temperatures
• Large thermoelectric power factor of high-mobility 1T'' phase of transition-metal dichalcogenides
• Functionalized few-layer silicene nanosheets: density functional theory on stability, structural, and electronic properties
• Phase Stability and Raman/IR Signatures of Ni-Doped MoS${}_2$ from Density-Functional Theory Studies
• Self-consistent linear response for the spin-orbit interaction related properties
• Polarization rotation in Bi${}_4$Ti${}_3$O${}_{12}$ by isovalent doping at the fluorite sublattice
• PHASEGO: A toolkit for automatic calculation and plot of phase diagram
• Strain-tunable Dirac semimetal phase transition and emergent superconductivity in a borophane
• Comparison of alpha- and beta- tin for lithium, sodium, and magnesium storage: an ab initio study including phonon contributions
• First-principles prediction of phonon-mediated superconductivity in XBC (X= Mg, Ca, Sr, Ba)
• Adiabatic dynamics of coupled spins and phonons in magnetic insulators
• Dependence of electronic polarization on octahedral rotations in TbMnO3 from first principles
• Raman and Far Infrared Synchrotron Nanospectroscopy of Layered Crystalline Talc: Vibrational Properties, Interlayer Coupling and Symmetry Crossover
• Thermal Conductivity of CaSiO${}_3$ Perovskite at Lower Mantle Conditions
• Pressure-induced phase transition in Bi${}_2$Se${}_3$ at 3 GPa: electronic topological transition or not?
• A DFT Study on the Mechanical, Electronic, Thermodynamic, and Optical Properties of GaN and AlN Counterparts of Biphenylene Network
• Characterization of Zero-point Vibration in One-Component Crystals
• Properties of the phonon-induced pairing interaction in YBa${}_2$Cu${}_3$O${}_7$ within the local density approximation
• Ab-initio investigation of phonon dispersion and anomalies in palladium
• Site symmetry and crystal symmetry: a spherical tensor analysis
• Ultrasoft pseudopotentials with kinetic energy density support: implementing the modified Becke-Johnson potential
• The direct and indirect optical absorptions of cubic BAs and BSb
• Charge density wave and superconducting phase in monolayer InSe
• Phonon dispersions and Fermi surfaces nesting explaining the variety of charge ordering in titanium-oxypnictides superconductors
• The impact of hexagonal boron nitride encapsulation on the structural and vibrational properties of few layer black phosphorus
• Phase transformation B1 to B2 in TiC, TiN, ZrC and ZrN under pressure
• Optimized Effective Potential Using The Hylleraas Variational Method
• Ordering and phonons in Ba${}_3$CaNb${}_2$O${}_9$ complex perovskite
• Ytterbium-driven strong enhancement of electron-phonon coupling in graphene
• Simulating the effect of boron doping in superconducting carbon
• Screening in orbital-density-dependent functionals
• Stability and magnetism of FeN high-pressure phases
• Superconductivity in single-crystalline, aluminum- and gallium-hyperdoped germanium
• Structural and vibrational properties of lithium under ambient conditions within density functional theory
• Optical phonon modes, static and high frequency dielectric constants, and effective electron mass parameter in cubic In${}_2$O${}_3$
• Efficient dielectric matrix calculations using the Lanczos algorithm for fast many-body $G_0{W}_0$ implementations
• Anisotropic thermal transport in magnetic intercalates Fe${}_x$TiS${}_2$
• First-principles prediction of superconductivity in MgB${}_3$C${}_3$
• Phonon transmission across Mg2Si/Mg2Si1-xSnx interfaces: A first-principles-based atomistic Green's function study
• Reduced thermal conductivity of epitaxial GaAs on Si due to symmetry-breaking biaxial strain
• An augmented space approach to the study of phonons in disordered alloys : comparison between the itinerant coherent-potential approximation and the augmented space recursion
• The effect of energy-dependent electron scattering on thermoelectric transport in novel topological semimetal CoSi
• Effect of electron-phonon interactions on orbital fluctuations in iron-based superconductors
• Structure, short-range order, and phase stability of the Al${}_x$CrFeCoNi high-entropy alloy: Insights from a perturbative, DFT-based analysis
• Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective
• Dynamical renormalization of electron-phonon coupling in conventional superconductors
• LDA+DMFT approach to ordering phenomena and the structural stability of correlated materials
• Combining Electron-Phonon and Dynamical Mean-Field Theory Calculations of Correlated Materials: Transport in the Correlated Metal Sr${}_2$RuO${}_4$
• Thermodynamic properties of ε-Fe with thermal electronic excitation effects on vibrational spectra
• Phase stability and lattice dynamics of ammonium azide under hydrostatic compression
• Improper Ferroelectricity and Piezoelectric Responses in Rhombohedral ($A$,$A^{\prime }$)$B_2$O${}_6$ Perovskite Oxides
• Decomposition and embedding in the stochastic $GW$ self-energy
• Vibrational Modes in LiBC: Theory Compared with Experiment
• Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO${}_3$
• Metastable cubic and tetragonal phases of transition metals predicted by density-functional theory
• Electron and phonon band-structure calculations for the antipolar SrPt${}_3$P antiperovskite superconductor: Evidence of low-energy two-dimensional phonons
• Electron mobility of SnO2 from first principles
• Optimizing surface defects for atomic-scale electronics: Si dangling bonds
• $Abinitio$ study of Li-Mg-B superconductors
• Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method
• Hyperbolic plasmon modes in tilted Dirac cone phases of borophene
• Topological polarons in halide perovskites
• Spin-crossover induced ferromagnetism and layer stacking-order change in pressurized 2D antiferromagnet MnPS${}_3$
• Voltage-dependent reconstruction of layered Bi${}_2$WO${}_6$ and Bi${}_2$MoO${}_6$ photocatalysts and its influence on charge separation for water splitting
• High-order density-matrix perturbation theory
• Charge density wave and superconductivity in the kagome metal CsV${}_3$Sb${}_5$ around a pressure-induced quantum critical point
• Cavity engineered phonon-mediated superconductivity in MgB${}_2$ from first principles quantum electrodynamics
• Metric-wave approach to flexoelectricity within density-functional perturbation theory
• Importance of long-range channel Sr displacements for the narrow emission in Sr[Li${}_2$Al${}_2$O${}_2$N${}_2$]:Eu${}^{2+}$ phosphor
• Electron ptychography reveals a ferroelectricity dominated by anion displacements
• $\beta$-RhPb${}_2$, a topological superconductor candidate
• Ab initio studies on the lattice thermal conductivity of silicon clathrate frameworks II and VIII
• Microscopic picture of paraelectric perovskites from structural prototypes
• Observation of the Breakdown of Optical Phonon Splitting in a Two-dimensional Polar Monolayer
• Electron-phonon coupling from GW perturbation theory: Practical workflow combining BerkeleyGW, ABINIT, and EPW
• Strong exciton regulation of Raman scattering in monolayer dichalcogenides
• Theory of polarization textures in crystal supercells
• New Quantum Spin Hall Insulator in Two-dimensional MoS${}_2$ with Periodically Distributed Pores
• Facile ab initio approach for self-localized polarons from canonical transformations
• Density Functional Theory for Superconductors with Particle-hole Asymmetric Electronic Structure
• Downfolding electron-phonon Hamiltonians from ab-initio calculations: application to K${}_3$Picene
• Electronic, dielectric and optical properties of two dimensional and bulk ice: a multi-scale simulation study
• The structure of kagome superconductors CsV${}_3$Sb${}_5$ in the charge density wave states
• Phonon-assisted processes in the ultraviolet transient optical response of graphene
• Anharmonicity reveals the tunability of the charge density wave orders in monolayer VSe${}_2$
• Phonon Dispersion Relation, High-Pressure Phase Stability and Thermal Expansion in YVO4
• Quantum theory of light-driven coherent lattice dynamics
• A comparative theoretical study on physical properties of synthesized AVO3 (A = Ba, Sr, Ca, Pb) perovskites
• Electron-phonon interaction and phonons in 2d doped semiconductors
• Topological Phase Transition Under Pressure in the Topological Nodal Line Superconductor PbTaSe${}_2$
• Electron-Phonon Superconductivity in LaO${}_{0.5}$F${}_{0.5}$BiSe${}_2$
• Dirac cones in Two-dimensional Borane
• Multipole polaron in the devil's staircase of CeSb
• Orbital Magnetization in Insulators: Bulk vs. Surface
• Optical anisotropy of the Jeff = 1/2 Mott insulator Sr2IrO4
• Weyl nodal line induced pairing in Ising superconductor and high critical field
• Quantum effects in muon spin spectroscopy within the stochastic self-consistent harmonic approximation
• Quantum Anomalous Hall Effect by Coupling Heavy Atomic Layers with CrI${}_3$
• Ultrafast relaxation of symmetry-breaking photo-induced atomic forces
• Prediction of superconductivity and topological aspects in single-layer $\beta$-Bi${}_2$Pd
• Anhamonic finite temperature effects on the Raman and Infrared spectra to determine the crystal structure phase III of solid molecular hydrogen
• A comparative study of the thermoelectric performance of graphene-like BX (X= P, As, Sb) monolayers
• A slave mode expansion for obtaining ab-initio interatomic potentials
• Mapping Microstructural Dynamics up to the Nanosecond of the Conjugated Polymer P3HT in the Solid State
• Phonon order and reststrahlen bands of polar vibrations in crystals with monoclinic symmetry
• phq: a Fortran code to compute phonon quasiparticle properties and dispersions
• Prediction of polar ordered oxynitride perovskites
• Lattice-mediated bulk flexoelectricity from first principles
• Optical properties of the iron-pnictide analog BaMn2As2
• First-principles investigation of the electron-phonon interaction in OsN${}_2$: Theoretical prediction of superconductivity mediated by N-N covalent bonds
• First-principles study of the superconductivity in LaO
• Hybrid-Functional Calculations of Electronic Structure and Phase Stability of MO (M = Zn, Cd, Be, Mg, Ca, Sr, Ba) and Related Ternary Alloy M${}_x$Zn${}_{1-x}$O
• First Principles Quantum Transport with Electron-vibration Interactions: A Maximally Localized Wannier Function Approach
• Thermal evolution of silicon carbide electronic bands
• Efficient hot carrier dynamics in near-infrared photocatalytic metals
• Enhancing robustness and efficiency of density matrix embedding theory via semidefinite programming and local correlation potential fitting
• Effect of Doping on the phase stability and Superconductivity in LaH10
• On the superconducting nature of the Bi-II phase of elemental Bismuth
• turboMagnon -- A code for the simulation of spin-wave spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory
• Acoustic Deformation Potentials of $n$-Type PbTe from First Principles
• Rotational $g$ factors and Lorentz forces of molecules and solids from density-functional perturbation theory
• Lattice dynamical properties of superconducting SrPt${}_3$P studied via inelastic x-ray scattering and density functional perturbation theory
• Wannier Function Perturbation Theory: Localized Representation and Interpolation of Wavefunction Perturbation
• The generalized quasiharmonic approximation via space group irreducible derivatives
• Thermal conductivity of Bi${}_2$Se${}_3$ from bulk to thin films: theory and experiment
• Phonon Fingerprints of CsPb2Br5 Single Crystals
• Why Mercury is a superconductor
• Many-body Green's function theory of electrons and nuclei beyond the Born-Oppenheimer approximation
• On the sign of the linear magnetoelectric coefficient in Cr${}_2$O${}_3$
• Pseudoelastic deformation in Mo-based refractory multi-principal element alloys
• Anisotropy, band-to-band transitions, phonon modes, and oxidation properties of cobalt-oxide core-shell slanted columnar thin films
• First-Principles Perturbative Computation of Phonon Properties of Insulators in Finite Electric Fields
• Superconducting properties of MoTe${}_2$ from the $abinitio$ anisotropic Migdal-Eliashberg theory
• On the microscopic mechanisms behind hyperferroelectricity
• Robust Weyl semimetallic phase in face-centered orthogonal C6 with helical carbon chains
• Carbon sp chains in graphene nanoholes
• A Local Representation of the Electronic Dielectric Response Function
• Electron and phonon interactions and transport in ultra-high-temperature ceramic ZrC
• Long living carriers in a strong electron-phonon interacting two-dimensional doped semiconductor
• Spin dependent electron-phonon interaction in SmFeAsO by low-temperature Raman spectroscopy
• Lattice thermal conductivity of ZrSe2 based on the anharmonic phonon approach and on-the-fly machine learning force fields
• Phonon Hall effect with first-principles calculations
• Molecular Polarizability of Water from the Local Dielectric Response Theory
• Total energy calculation of high pressure selenium: The origin of incommensurate modulations in Se-IV and the instability of proposed Se-II
• Superconductivity in sodium-doped T-carbon
• Slow Spin Relaxation in Single Endohedral Fullerene Molecules
• Canonical density matrix perturbation theory
• Arbitrarily Precise Quantum Alchemy
• Electron-Vibron Coupling at Metal-Organic Interfaces from Theory and Experiment
• Emergence of large non-adiabatic effects induced by the electron-phonon interaction on the complex vibrational quasi-particle spectrum of the doped monolayer MoS${}_2$
• Supercell convergence of charge-transfer energies in pentacene molecular crystals from constrained DFT
• Lattice dynamics and electronic structure of energetic solids LiN3 and NaN3: A first principles study
• Correlated electronic structure, orbital-dependent correlations, and Lifshitz transition in tetragonal FeS
• Unconventional Thermophotonic Charge Density Wave
• Correlation-enhanced electron-phonon coupling and superconductivity in (Ba,K)SbO${}_3$ superconductors
• Ultrafast adsorbate excitation probed with sub-ps resolution XAS
• Formation of an electron-phonon bi-fluid in bulk antimony
• Low Rank Approximation in $G_0{W}_0$ Approximation
• InvDesFlow-AL: active learning-based workflow for inverse design of functional materials
• Electronic, vibrational, and electron-phonon coupling properties in SnSe${}_2$ and SnS${}_2$ under pressure
• Unconventional Charge-density-wave Order in a Dilute d-band Semiconductor
• Family of binary transition metal pnictide superconductors
• High-temperature superconductivity in Li${}_2$AuH${}_6$ mediated by strong electron-phonon coupling under ambient pressure
• Scanning tunneling microscopy and Raman evidences of silicene nanosheets intercalated into graphite surface at room temperature
• Lattice dynamics of KNi2Se2
• Pressure-induced phase transition and superconductivity in YBa2Cu4O8
• Dynamical Mean-Field Theory of Strongly Correlated Electron Systems
• Random Phase Approximation Applied to Many-Body Noncovalent Systems
• Flat-band optical phonons in twisted bilayer graphene
• Introduction to High-Resolution Inelastic X-Ray Scattering
• Strain-induced activation of chiral-phonon emission in monolayer WS${}_2$
• Unusual Ferroelectricity of Trans-Unitcell Ion-Displacement and Multiferroic Soliton in Sodium and Potassium Hydroxides
• Topologically nontrivial phases in superconducting transition metal carbides
• Material design of indium based compounds: possible candidates for charge, valence, and bond disproportionation and superconductivity
• Possible Superconductivity in Fe-Sb Based Materials: Density Functional Study of LiFeSb
• Ternary superconducting hydrides in the La-Mg-H system
• Electron-phonon relaxation and excited electron distribution in zinc oxide and anatase
• Improvement of functionals in density functional theory by the inverse Kohn--Sham method and density functional perturbation theory
• Characterization of the Ammonium Bending Vibrations in Two-Dimensional Hybrid Lead-Halide Perovskites from Raman Spectroscopy and First-Principles Calculations
• Density functional perturbation theory for lattice dynamics with fully relativistic ultrasoft pseudopotentials: the magnetic case
• Leveraging Electron-Phonon Interaction to Enhance Thermoelectric Power Factor in Graphene-Like Semimetals
• Dielectric constant boost in amorphous sesquioxides
• Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems
• First-principles study of the lattice instabilities in Mn${}_2$Ni{\it X} ({\it X}= Al, Ga, In, Sn) magnetic shape memory alloys
• Born effective charges and vibrational spectra in super and bad conducting metals
• Superconducting phase above room temperature in lutetium-beryllium hydrides at high pressures
• Prediction of a novel monoclinic carbon allotrope
• Predicting the Electronic Density Response of Condensed-Phase Systems to Electric Field Perturbations
• Signatures of topotactic hydrogen in nickelate superconductors
• Intrinsic control of interlayer exciton generation rate in van der Waals materials via Janus layers
• $\text{Ab initio}$ anharmonic thermodynamic properties of cubic CaSiO${}_3$ perovskite
• Large Enhancements in Optical and Piezoelectric Properties in Ferroelectric Zn1-xMgxO Thin Films through Engineering Electronic and Ionic Anharmonicities
• Geometrically frustrated GdInO${}_3$: An exotic system to study negative thermal expansion and spin-lattice coupling
• Coulomb interactions and conventional superconductivity: when going beyond the random phase approximation is essential
• Prediction of Nontrivial Band Topology and Superconductivity in Mg${}_2$Pb
• Ab-initio calculation of phonon dispersion curves: accelerating q point convergence
• Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion cathode materials
• Superconducting LaP2H2 with graphenelike phosphorus layers
• The thermodynamic and kinetic properties of hydrogen dimers on graphene
• A functional approach to the electronic and bosonic dynamics of many-body systems perturbed with an arbitrary strong electron-boson interaction
• Hidden orders in spin-orbit entangled correlated insulators
• First-Principles Simulations of Tip Enhanced Raman Scattering Reveal Active Role of Substrate on High-Resolution Images
• A three-order-parameter bistable magnetoelectric multiferroic metal
• Imaginary phonon modes and phonon-mediated superconductivity in Y2C3
• Bethe Salpeter Equation Spectra for Very Large Systems
• Interband tunneling effects on materials transport properties using the first principles Wigner distribution
• Topological superconductivity and large spin Hall effect in the kagome family Ti6X4 (X = Bi, Sb, Pb, Tl, In)
• On-surface and Subsurface Adsorption of Oxygen on Stepped Ag(210) and Ag(410) Surfaces
• The elastic constants of solid 4He under pressure: a diffusion Monte Carlo study
• Probing anharmonic phonons by quantum correlators: A path integral approach
• Nonuniform grids for Brillouin zone integration and interpolation
• Ab initio electron dynamics in high electric fields: accurate predictions of velocity-field curves
• Pressure-induced superconductivity in weak topological insulator BiSe
• Energy relaxation and electron-phonon coupling in laser-excited metals
• The Piezoaxionic Effect
• Dirac surface states, multiorbital dimerization and superconductivity in Nb- and Ta-based A15 compounds
• Temperature induced band convergence, intervalley scattering and thermoelectric transport in p-type PbTe
• Prospect of high-temperature superconductivity in layered metal borocarbides
• Complete collisions approximation to the Kadanoff-Baym equation: a first--principles implementation
• On-site and inter-site Hubbard corrections in magnetic monolayers: The case of FePS${}_3$ and CrI${}_3$
• Thermal conductivity of Li${}_3$PS${}_4$ solid electrolytes with ab initio accuracy
• Ferroelectric tuning of superconductivity and band topology in a two-dimensional heterobilayer
• First principles studies of the Born effective charges and electronic dielectric tensors for the relaxor PMN (PbMg1/3Nb2/3O3)
• Size-dependent lattice dynamics of atomically precise cadmium selenide quantum dots
• Unusual Mott transition associated with charge-order melting in BiNiO${}_3$ under pressure
• Hybridization driving distortions and multiferroicity in rare-earth nickelates
• Boosting the efficiency of ab initio electron-phonon coupling calculations through dual interpolation
• Boosting electronic transport in carbon nanotubes by isotopic disorder
• Light-Induced Nonthermal Phase Transition to the Topological Crystalline Insulator State in SnSe
• Structural and Electronic Properties of Ta2O5 with One Formula Unit
• Abundant surface-semimetal phases in three-dimensional obstructed atomic insulators
• Topological and nodal superconductor kagome magnesium triboride
• Electron correlations rule the phonon-driven instability in single layer TiSe${}_2$
• Phonons in MoSe2/WSe2 van der Waals heterobilayer
• Variational Density Functional Perturbation Theory for Metals
• Novel magneto-electric multiferroics from first-principles
• Chemical Trend of Superconducting Transition Temperature in Hole-doped Delafossite of CuAlO_2, AgAlO_2 and AuAlO_2
• Pressure Induced Enhancement of Superconductivity in LaRu2P2
• A Unified Picture of Lattice Instabilities in Metallic Transition Metal Dichalcogenides
• PBE-GGA Predicts the B8$\leftrightarrow$B2 Phase Boundary of FeO at Earth's Core Conditions
• In-plane ordering of O vacancies in a high-Tc cuprate superconductor with compressed Cu-O octahedrons: a first-principles cluster expansion study
• First-principles study of the thermoelectric properties of quaternary tetradymite BiSbSeTe2
• Photocarrier thermalization bottleneck in graphene
• Verification and Validation of zero-point electron-phonon renormalization of the bandgap, mass enhancement, and spectral functions
• Bi2W2O9: a potentially antiferroelectric Aurivillius phase
• Expansive Open Fermi Arcs and Connectivity Changes Induced by Infrared Phonons in ZrTe5
• First-principles calculations of double resonance Raman spectra for monolayer MoTe${}_2$
• Tunable two-dimensional Dirac nodal nets
• Experimental demonstration of the suppression of optical phonon splitting in 2D materials by Raman spectroscopy
• Theoretical investigation of twin boundaries in WO${}_3$: Structure, properties and implications for superconductivity
• First Principles Prediction Unveils High-T${}_c$ Superconductivity in YSc${}_2$H${}_{24}$ Cage Structures
• Effect of spin fluctuations on superconductivity in V and Nb: a first-principles study
• Breathing distortions in the metallic, antiferromagnetic phase of LaNiO${}_3$
• \textit{Ab initio} lattice thermal conductivity of MgSiO${}_3$ across perovskite-postperovskite phase transition
• Study for material analogs of FeSb${}_2$: material design for thermoelectric materials
• Computational methods for 2D materials modelling
• A density functional study of pressure induced superconductivity in P and its implication for spintronics
• Analytical infrared intensities for periodic systems with local basis sets
• Tellurium vacancy in cadmium telluride revisited: size effects in the electronic properties
• Perturbation theory and thermal transport in mass-disordered alloys: Insights from Green's function methods
• Faraday law, oxidation numbers, and ionic conductivity: The role of topology
• Hydrogenation induced magnetic and electronic transitions in monolayer electride Gd${}_2$C: A first-principles study
• Van der Waals Coefficients of Atoms and Molecules from a Simple Approximation for the Polarizability
• Origin of Charge Density Wave in Topological Semimetals SrAl4 and EuAl4
• Electronic structure, electron-phonon coupling and superconductivity in noncentrosymmetric ThCoC2 from ab initio calculations
• Band Structure Theory of the BCC to HCP Burgers Distortion
• Predicting Phonon-Induced Spin Decoherence from First Principles: Colossal Spin Renormalization in Condensed Matter
• Phonon collapse and anharmonic melting of the 3D charge-density wave in kagome metals
• Exploring the design space of machine-learning models for quantum chemistry with a fully differentiable framework
• First-principles Calculations of Raman and Infrared Spectroscopy For Phase Identification and Strain Calibration of Hafnia
• Neutron scattering study of the high energy graphitic phonons in superconducting CaC${}_6$
• Phonon dispersion and low energy anomaly in CaC${}_6$
• Electron-phonon interaction and zero-field charge carrier transport in the nodal-line semimetal ZrSiS
• High-pressure phase transitions of zinc difluoride up to 55 GPa
• High-throughput screening for boride superconductors
• Jastrow correlation factor for periodic systems
• Data-driven compression of electron-phonon interactions
• Higher-order topological and nodal superconducting transition-metal sulfides MS (M = Nb and Ta)
• Slow Dephasing of Coherent Optical Phonons in Two-dimensional Lead Organic Chalcogenides
• Shock-driven amorphization and melt in Fe${}_2$O${}_3$
• Predicted alternative structure for tantalum metal under high pressure and high temperature
• Superconductivity near 70 K in boron-carbon clathrates MB${}_2$C${}_8$ (M = Na, K, Rb, Cs) at ambient pressure
• Topological phonon analysis of the 2D buckled honeycomb lattice: an application to real materials
• Ab initio modeling of superconducting alloys
• Density-functional theory approach to the thermodynamics of the harmonically confined one-dimensional Hubbard model
• Structural and vibrational properties of nitrogen-rich energetic material guanidinium 2-methyl-5-nitraminotetrazolate
• Thermalization of photoexcited carriers in two-dimensional transition metal dichalcogenides and internal quantum efficiency of van der Waals heterostructures
• First-principles approach to thin superconducting slabs and heterostructures
• Infrared active phonons in monoclinic lutetium oxyorthosilicate
• Ab initio investigation on the experimental observation of metallic hydrogen
• Understanding chiral charge-density wave by frozen chiral phonon
• Optical absorption and photoluminescence of single layer boron nitride from a first principles cumulant approach
• Doubling of the superconducting transition temperature in ultra-clean wafer-scale aluminum nanofilms
• Monolayer RhB4: half-auxeticity and almost ideal spin-orbit Dirac point semimetal
• First-principles study of the robust superconducting state of NbTi alloys under ultrahigh pressures
• Density functional theory study of phase stability, vibrational and electronic properties of $M{o}_{3}A{l}_{2}C$
• Transition from Pauli paramagnetism to Curie-Weiss behaviour in vanadium
• Computational protocol to evaluate electron-phonon interactions within density matrix perturbation theory
• Vibrational and dielectric properties of monolayer transition metal dichalcogenides
• Noncollinear DFT+$U$ and Hubbard parameters with fully-relativistic ultrasoft pseudopotentials
• High-throughput computational search for two-dimensional binary compounds: Energetic stability versus synthesizability of three-dimensional counterparts
• Lattice stability of ordered Au-Cu alloys in the warm dense matter regime
• Electron-phonon relaxation and excited electron distribution in gallium nitride
• The Thermodynamics and the Inverse Isotope Effect of superconducting PdH and PdD under pressure
• Conservation of dielectric constant upon amorphization in perovskite oxides
• Linear scaling calculation of maximally-localized Wannier functions with atomic basis set
• Multi-wavelength Raman Spectroscopy of Ultra-narrow Nanoribbons Made by Solution-mediated Bottom-up Approach
• Density functional perturbation theory within non-collinear magnetism
• Superconducting properties of doped blue phosphorene: Effects of non-adiabatic approach
• Raman Scattering with infrared excitation resonant with MoSe${}_2$ indirect band gap
• Accurate and efficient prediction of the band gaps and optical spectra of chalcopyrite semiconductors from a non-empirical range-separated dielectric-dependent hybrid: Comparison with many-body perturbation theory
• Unveiling the Mechanism of Phonon-Polariton Damping in α-MoO_3
• Ab initio quasi-harmonic thermoelasticity of molybdenum at high temperature and pressure
• Theoretical Prediction of High-Temperature Superconductivity in SrAuH${}_3$ at Ambient Pressure
• Monolayer C${}_{60}$ networks: A first-principles perspective
• Coupling of Electronic Transitions to Ferroelectric Order in a 2D Semiconductor
• Charge Conservation Beyond Uniformity: Spatially Inhomogeneous Electromagnetic Response in Periodic Solids
• Electron transport and scattering mechanisms in ferromagnetic monolayer Fe${}_3$GeTe${}_2$
• Microscopic Origin of the Electric Dzyaloshinskii-Moriya Interaction
• Isotope effect on radiative thermal transport
• Topological Electride Phase of Sodium at High Pressures and Temperatures
• QEHeat: An open-source energy flux calculator for the computation of heat-transport coefficients from first principles
• The effect of finite-temperature and anharmonic lattice dynamics on the thermal conductivity of ZrS2 monolayer: self-consistent phonon calculations
• Bulk Electronic Structure of Lanthanum Hexaboride (LaB6) by Hard X-ray Angle-Resolved Photoelectron Spectroscopy
• Ab initio prediction of an order-disorder transition in Mg${}_2$GeO${}_4$: implication for the nature of super-Earth's mantles
• Fast, efficient, and accurate dielectric screening using a local, real-space approach
• Charge-carrier thermalization in bulk and monolayer CdTe from first principles
• Intermolecular Coupling and Superconductivity in Chevrel Phase Compounds
• Dielectric properties of condensed systems composed of fragments
• Unusual phonon density of states and response to the superconducting transition in the In-doped topological crystalline insulator Pb${}_{0.5}$Sn${}_{0.5}$Te
• On the Calculation of the Inverse Isotope Effect in PdH(D): A Migdal-Eliashberg Theory Approach
• Pressure-induced spin-state transition of iron in magnesiowüstite (Fe,Mg)O
• Structural phase transition below 250 K in superconducting K${}_{0.75}$Fe${}_{1.75}$Se${}_2$
• Dielectric screening in extended systems using the self-consistent Sternheimer equation and localized basis sets
• Vibrational properties of sp carbon atomic wires in cluster-assembled carbon films
• Pair-Hopping Mechanism for Layered Superconductors
• Field-doping of C60 crystals: Polarization and Stark splitting
• Trigonal-to-monoclinic structural transition in TiSe${}_2$ due to a combined condensation of $\text{q}=(\frac{1}{2},0,0)$ and $(\frac{1}{2},0,\frac{1}{2})$ phonon instabilities
• Comparison of the canonical transformation and energy functional formalisms for ab initio calculations of self-localized polarons
• Enhanced Schiff and magnetic quadrupole moments in deformed nuclei and their connection to the search for axion dark matter
• Local Alloy Order in a Ge1-xSnx/Ge Epitaxial Layer
• Significant four-phonon scattering and its heat transfer implications in crystalline Ge${}_2$Sb${}_2$Te${}_5$
• Effect of quantization of vibrations on the structural properties of crystals
• Excitonic Insulator to Superconductor Phase Transition in Ultra-Compressed Helium
• Stress effects on vibrational spectra of a cubic hybrid perovskite: A probe of local strain
• Prediction of Van Hove singularity systems in ternary borides
• Raman Tensor Calculation for Magnesium Phthalocyanine
• Anharmonic thermodynamic properties and phase boundary across the post-perovskite transition in MgSiO${}_3$
• Observed Metallization of Hydrogen Interpreted as a Band Structure Effect
• From latent ferroelectricity to hyperferroelectricity in alkali lead halide perovskites
• Prediction of superconductivity of $3d$ transition-metal based antiperovskites via magnetic phase diagram
• Ultrafast Carrier Relaxation Dynamics in a Nodal-Line Semimetal PtSn${}_4$
• Pressure effects on the superconducting transition in nH-CaAlSi
• Microscopic origin of the excellent thermoelectric performance in n-doped SnSe
• Pressure effects on the electronic structure, phonons, and superconductivity of noncentrosymmetric ThCoC2
• Discovery of superconductivity in technetium-borides at moderate pressures
• Optoelectronic characterisation of twisted germanium sulfide nanowires with experimental observation of intrinsic ferroelectricity
• Stability-superconductivity map for compressed Na-intercalated graphite
• The origin of anisotropy and high density of states in the electronic structure of Cr${}_2$GeC by means of polarized soft X-ray spectroscopy and ab initio calculations
• Order-by-disorder charge density wave condensation at $\text{q}=(\frac{1}{3},\frac{1}{3},\frac{1}{3})$ in kagome metal ScV${}_6$Sn${}_6$
• Lattice dynamics of the cluster chain compounds M2Mo6Se6
• Electronic correlations, spectral and magnetic properties of ZrZn${}_2$
• Coherent control of the translational and point group symmetries of crystals with light
• Spontaneous interlayer compression in commensurately stacked van der Waals heterostructures
• 2-aminooxazole in astrophysical environments: IR spectra and destruction cross sections for energetic processing
• Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo
• Phonon density of states in lanthanide-based nanocrystals
• Mn-Intercalated MoSe${}_2$ under pressure: electronic structure and vibrational characterization of a dilute magnetic semiconductor
• Shape and orientation effects on the ballistic phonon thermal properties of ultra-scaled Si nanowires
• Phonon and magnetic dimer excitations in Fe-based S=2 spin ladder compound BaFe${}_2$Se${}_2$O
• Enhanced superconductivity in C-S-H compounds at high pressure
• Ab initio calculations of spin-nonconserving exciton-phonon scattering in monolayer transition metal dichalcogenides
• Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compounds
• Ab-initio study of different structures of CaC: Magnetism, Bonding, and Lattice Dynamics
• Doped 2D diamond: properties and applications
• Ultrafast all-optical manipulation of the charge-density-wave in VTe${}_2$
• Hybrid nodal surface and nodal line phonons in solids
• Unusual Hole-doping-dependent Electronic Instability and Electron-Phonon Coupling in Infinite-layer Nickelates
• Pressure-induced 1T to 3R structural phase transition in metallic VSe2: X-ray diffraction and first-principles theory
• Carrier confinement and alloy disorder exacerbate Auger-Meitner recombination in AlGaN ultraviolet light-emitting diodes
• Phenomenological model for long wavelength optical modes in transition-metal dichalcogenide monolayer
• When Energy and Information Revolutions Meet 2D Janus
• Raman study of electron-phonon coupling in thin films of LiTi${}_2$O${}_4$ spinel oxide superconductor
• Ab initio electron-lattice downfolding: potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials
• Inelastic electron tunneling in 2H-Ta${}_x$Nb${}_{1-x}$Se${}_2$ evidenced by scanning tunneling spectroscopy
• Asymmetric dynamical charges in two-dimensional ferroelectrics
• Metric-driven search for structurally stable inorganic compounds
• Carbon-related Bilayers: Nanoscale Building Blocks for Self-Assembly Nanomanufacturing
• Critical Reinvestigation on Vibronic Couplings in Picene from View of Vibronic Coupling Density Analysis
• First-principles study of dielectric properties of ferroelectric perovskite oxides with on-site and inter-site Hubbard interactions
• First principles soft mode lattice dynamics of PbZr${}_{0.5}$Ti${}_{0.5}$O${}_3$ and shortcomings of the virtual crystal approximation
• Tensile strain induced brightening of momentum forbidden dark exciton in WS${}_2$
• Ab initio thermodynamic properties of Iridium: A high-pressure and high-temperature study
• Lattice dynamics and phase stability of rhombohedral antimony under high pressure
• First-principles study of ultrafast dynamics of Dirac plasmon in graphene
• Electronic and phonon contributions to the Thermoelectric properties of newly discovered half-Heusler alloys XHfPb (X= Ni, Pd, and Pt)
• Origin of negative electrocaloric effect in Pnma-type antiferroelectric perovskites
• Phase transitions and spin-state of iron in FeO at the conditions of Earth's deep interior
• Electronic structure, lattice dynamics and magnetism of new ThXAsN (X=Fe,Co,Ni) superconductors: A First Principles Study
• Pressure-induced structural phase transition of vanadium: A revisit from the perspective of ensemble theory
• Ab initio simulation of photoemission spectroscopy in solids: Plane-wave pseudopotential approach, with applications to normal-emission spectra of Cu(001) and Cu(111)
• Theory of dynamical stability for two- and three-dimensional Lennard-Jones crystals
• Raman Strain-Shift Measurements and Prediction from First-Principles in Highly-Strained Silicon
• Infrared spectra of solid indene pure and in water ice. Implications for observed IR absorptions in TMC-1
• Lattice dynamics of topological Dirac semimetal LaAgSb${}_2$ with charge density wave ordering
• PAW mediated ab initio simulations on linear response phonon dynamics of anisotropic black phosphorous monolayer for thermoelectric applications
• Anharmonic lattice dynamics and thermal transport in type-I inorganic clathrates
• Native point defects from stoichiometry-linked chemical potentials in cubic boron arsenide
• Many-body theory of phonon-induced spin relaxation and decoherence
• Spectroscopic signatures of nonpolarons : the case of diamond
• Phonons from Density-Functional Perturbation Theory using the All-Electron Full-Potential Linearized Augmented Plane-Wave Method FLEUR
• Electronic correlations and long-range magnetic ordering in NiO tuned by pressure
• Strain-tunable magnetic and magnonic states in Ni-dihalide monolayers
• Excitonic Bloch equations from first principles
• Phonon screening of excitons in atomically thin semiconductors
• Unraveling the unusually high electrical conductivity of the delafossite metal PdCoO${}_2$
• Electronic correlation effects and local magnetic moments in L1${}_0$ phase of FeNi
• First-principles Hubbard parameters with automated and reproducible workflows
• Intermolecular interactions and substrate effects for an adamantane monolayer on the Au(111) surface
• Shaping terahertz waves using anisotropic shear modes in a van der Waals mineral
• Coupled spin and electron-phonon dynamics at the relativistic Tl/Si(111) surface
• Competition between phonon mediated superconductivity and carriers localization in field-effect doped molybdenum dichalcogenides
• Crystal and Electronic Structure of GaTa${}_4$Se${}_8$ From First-Principle Calculations
• Towards a simplified description of thermoelectric materials: Accuracy of approximate density functional theory for phonon dispersions
• Structure and composition tunable superconductivity, band topology and elastic response of hard binary niobium nitrides Nb${}_2$N, Nb${}_4$N${}_3$ and Nb${}_4$N${}_5$
• Rashba Spin-Orbit Coupling Enhanced Carrier Lifetime in Organometal Halide Perovskites
• Thermal conductivity and diffusion-mediated localization in Fe_{1-x}Cr_{x} Alloys
• Superconductivity on ScH${}_3$ and YH${}_3$ hydrides: Effects of applied pressure in combination with electron- and hole-doping on the electron-phonon coupling properties
• The Fokker-Planck Equation for Lattice Vibration: Stochastic Dynamics and Thermal Conductivity
• AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids
• Symmetry-Protected Degeneracies in the Electronic Band Structure of Oxidized Black Phosphorous
• Electron-phonon coupling and electronic thermoelectric properties of n-type PbTe driven near the soft-mode phase transition via lattice expansion
• Magnetostriction-Driven Muon Localization in an Antiferromagnetic Oxide
• Downfolding approaches to electron-ion coupling: Constrained density-functional perturbation theory for molecules
• ${\sigma }_h$ symmetry and electron-phonon interaction in two-dimensional crystalline systems
• Metastability relationship between two- and three-dimensional crystal structures: A case study of the Cu-based compounds
• Anharmonic Terms of the Potential Energy Surface: A Group Theoretical Approach
• Ideal Strength of Doped Graphene
• Electron- and hole-doping on ScH${}_2$ and YH${}_2$: Effects on superconductivity without applied pressure
• New phase transition in Na${}_2$Ti${}_2$As${}_2$O revealed by Raman scattering
• Vibrational spectrum of solid picene (C_22H_14)
• Electron-phonon coupling and superconductivity in the doped topological-crystalline insulator (Pb${}_{0.5}$Sn${}_{0.5}$)${}_{1-x}$In${}_x$Te
• Topological superconductor candidates PdBi${}_2$Te${}_4$ and PdBi${}_2$Te${}_5$ from a generic ab initio strategy
• Dirac fermion and superconductivity in two-dimensional transition-metal MOH (M= Zr, Hf )
• Structure, elastic and dynamical properties of KN${}_3$ and RbN${}_3$: A van der Waals density functional study
• Phonon-limited carrier mobilities and Hall factors in 4H-SiC from first principles
• Optimizing the interfacial thermal conductance at gold-alkane junctions from 'First Principles'
• Superconductivity in Solid Benzene Molecular Crystal
• Orbital-selective coherence-incoherence crossover and metal-insulator transition in Cu-doped NaFeAs
• Ab initio analysis of the x-ray absorption spectrum of the myoglobin-carbon monoxide complex: Structure and vibrations
• Electronic structure and Magneto-transport in MoS${}_2$/Phosphorene van der Waals heterostructure
• Momentum-Resolved Signatures of Carrier Screening Effects on Electron-Phonon Coupling in MoS${}_2$
• Cubic Dirac and quadruple Weyl points in screw-symmetric materials
• Strong interlayer coupling in two-dimensional PbSe with high thermoelectric performance
• Efficient Parallel Linear Scaling Method to get the Response Density Matrix in All-Electron Real-Space Density-Functional Perturbation Theory
• Electric field control of phonon angular momentum in perovskite BaTiO${}_3$
• Neutron scattering study of the kagome metal Sc3Mn3Al7Si5
• Advancing excited-state properties of two-dimensional materials using a dielectric-dependent hybrid functional
• Anharmonicity and the isotope effect in superconducting lithium at high pressures: a first-principles approach
• Lattice dynamics in FeSe via inelastic x-ray scattering and first-principles calculations
• Electron-phonon Coupling and Kohn Anomaly due to the Floating 2D Electronic Bands on the Surface of ZrSiS
• Influence of cross-section geometry and wire orientation on the phonon shifts in ultra-scaled Si nanowires
• Exotic phase transition and superconductivity in layered titanium-oxypnictides implied by a computational phonon analysis
• High Temperature Superconductivity in the Candidate Phases of Solid Hydrogen
• Structure, Thermodynamics, and Raman Spectroscopy of Rhenium-Doped Bulk MoS${}_2$ from First Principles
• Fermi resonance in the Raman spectrum of graphene
• Diagrammatic quantum Monte Carlo toward the calculation of transport properties in disordered semiconductors
• Performance of local orbital basis sets in the self-consistent Sternheimer method for dielectric matrices of extended systems
• Possible structural quantum criticality tuned by rare-earth ion substitution in infinite-layer nickelates
• Absence of sizable superconductivity in hydrogen boride: A first principles study
• Accelerating self-consistent field iterations in Kohn-Sham density functional theory using a low rank approximation of the dielectric matrix
• Structural, electronic, vibrational and dielectric properties of LaBGeO${}_5$ from first principles
• Manipulating Spin-Lattice Coupling in Layered Magnetic Topological Insulator Heterostructure $via$ Interface Engineering
• Graph-based Quantum Response Theory and Shadow Born-Oppenheimer Molecular Dynamics
• Accurate quadratic-response approximation for the self-consistent pseudopotential of semiconductor nanostructures
• Electron-momentum dependence of electron-phonon coupling underlies dramatic phonon renormalization in YNi${}_2$B${}_2$C
• Phononic transport in 1T prime-MoTe2: anisotropic structure with an isotropic lattice thermal conductivity
• Predicted high-temperature superconductivity in rare earth hydride ErH2 at moderate pressure
• Raman scattering investigation of superconducting Ba${}_2$Ti${}_2$Fe${}_2$As${}_4$O
• Giant two-phonon Raman scattering from nanoscale NbC precipitates in Nb
• Inversion symmetry breaking induced triply degenerate points in orderly arranged PtSeTe family materials
• Improving the efficiency of $G_0{W}_0$ calculations with approximate spectral decompositions of dielectric matrices
• Dimension- and Facet-Dependent Altermagnetic Biferroics and Ferromagnetic Biferroics and Triferroics in CrSb
• Lattice vibrations and electronic properties of GaSe nanosheets from first principles
• Breakdown of Herring's processes in cubic semiconductors for sub-terahertz longitudinal acoustic phonons
• Nonperturbative self-consistent electron-phonon spectral functions and transport
• Two-Dimensional Wide-Band-Gap II-V Semiconductors with a Dilated Graphene-like Structure
• Prediction of High Temperature Superconductivity in C2/c-24 Solid Hydrogen
• First-principles design of ambient-pressure Mg${}_x$B${}_2$C${}_2$ and Na${}_x$BC superconductors
• Emergence of spin-phonon coupling in a Gd-doped Y${}_2$CoMnO${}_6$ double perovskite oxide: a combined experimental and ab-initio study
• High pressure Ca-VI phase between 158-180 GPa: Stability, electronic structure and superconductivity
• First-principles thermal equation of state of fcc iridium
• Pressure-induced superconductivity reentrant in transition metal dichalcogenide TiSe2
• Chemical Trend of Superconducting Transition Temperature in Hole-doped CuBO${}_2$, CuAlO${}_2$, CuGaO${}_2$ and CuInO${}_2$
• Theory of reactions between hydrogen and group-III acceptors in silicon
• Quantifying Spin Defect Density in hBN via Raman and Photoluminescence Analysis
• Identification of soft modes across the commensurate-to-incommensurate charge density wave transition in 1$T$-TaSe${}_2$
• The type-I antiferromagnetic Weyl semimetal InMnTi${}_2$
• Dark exciton energy splitting in monolayer WSe2: insights from time-dependent density-functional theory
• Non-Linear Arrhenius Behavior of Self-Diffusion in $\beta$-Ti and Mo
• First-principles study of the crystal structure, electronic structure, and transport properties of NiTe${}_2$ under pressure
• HTESP (High-throughput electronic structure package): a Package for the high-throughput $ab$ $initio$ calculations
• Signatures of Hund Metal and finite-frequency nesting in Sr${}_2$RuO${}_4$ Revealed by Electronic Raman Scattering
• Proposal to improve Ni-based superconductors via enhanced charge transfer
• InterPhon: Ab initio Interface Phonon Calculations within a 3D Electronic Structure Framework
• Symmetric Helmholtz Fermi-surface harmonics for an optimal representation of anisotropic quantities on the Fermi surface: Application to the electron-phonon problem
• Al4SiC4 vibrational properties: Density Functional Theory calculations compared to Raman and Infrared spectroscopy measurements
• Vibrational Properties of the Bi2Se3 Orthorhombic Metastable Phase
• Signature of Many-Body Localization of Phonons in Strongly Disordered Superlattices
• Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals
• Electron-phonon coupling and superconductivity in LiB${}_{1+x}$C${}_{1-x}$
• The Moving-Grid Effect in the Harmonic Vibrational Frequency Calculations with Numeric Atom-Centered Orbitals
• Quantum Monte Carlo and density functional theory study of strain and magnetism in 2D 1T-VSe${}_2$ with charge density wave states
• Vibron-vibron coupling from ab initio molecular dynamics simulations of a silicon cluster
• Accurate Electron-phonon Interactions from Advanced Density Functional Theory
• Photoconductivity calculations of bilayer graphene from first principles and deformation-potential approach
• Response Theory of the Electron-Phonon Coupling
• A complementary screening for quantum spin Hall insulators in 2D exfoliable materials
• High-pressure II-III phase transition in solid hydrogen: Insights from state-of-the-art ab initio calculations
• Jahn-Teller effect in cubic fullerides A${}_3$C${}_{60}$
• Interplay between electron correlations, magnetic state, and structural confinement in LaNiO3 ultrathin films
• Numerical stability and efficiency of response property calculations in density functional theory
• Fingerprints of hot-phonon physics in time-resolved correlated quantum lattice dynamics
• Complementary local-global approach for phonon mode connectivities
• A Strategy to Identify Materials Exhibiting a Large Nonlinear Phononics Response: Tuning the Ultrafast Structural Response of LaAlO${}_3$ with Pressure
• Resilience of gas-phase anharmonicity in the vibrational response of adsorbed carbon monoxide and breakdown under electrical conditions
• Gauge theory of giant phonon magnetic moment in doped Dirac semimetals
• Hybrid s-wave superconductivity in CrB${}_2$
• Temperature effects in topological insulators of transition metal dichalcogenide monolayers
• Influence of uniaxial tensile stress on the mechanical and piezoelectric properties of short-period ferroelectric superlattice
• Strain Tunable Intrinsic Ferromagnetic in 2D Square CrBr${}_2$
• Tunable altermagnetism via inter-chain engineering in parallelassembled atomic chains
• Effect of spin fluctuations on Tc from density-functional theory for superconductors
• Using in-plane anisotropy to engineer Janus monolayers of rhenium dichalcogenides
• Mott-to-Goodenough insulator-insulator transition in LiVO${}_2$
• Coherence and de-coherence in the Time-Resolved ARPES of realistic materials: an ab-initio perspective
• Probing the superconducting gap structure of ScRuSi via $\mu$SR and first-principles calculations
• Contribution of the Electron-Phonon Coupling to the Pairing Interaction in LiFeAs
• Lattice dynamical properties of antiferromagnetic oxides calculated using self-consistent extended Hubbard functional method
• Magnetic oscillations induced by phonons in non-magnetic materials
• Interface magnetism and electronic structure: ZnO(0001)/Co3O4(111)
• Nanoscale Voltage Enhancement at Cathode Interfaces in Li-ion Batteries
• Structural Properties of Two-Dimensional Strontium Titanate: A First-Principles Investigation
• Superconductor discovery in the emerging paradigm of Materials Informatics
• Fused borophenes: a new family of superhard materials
• The Electronic and Superconducting Properties of Oxygen-Ordered MgB2 compounds of the form Mg2B3Ox
• Linear magnetoelectricity in the Zintl phase pnictides (Ba, Ca, Sr)${\mathrm{Mn}}_2{(\mathrm{P},\mathrm{As},\mathrm{Sb})}_2$ from first principles calculations
• A novel approach to quantify the structural distortions of U/Th snub-disphenoids and their role in zircon to reidite type phase transitions of uranothorite
• Phonon-limited carrier transport in the Weyl semimetal TaAs
• Electron-phonon vertex correction effect in superconducting H3S
• Low-loss two-dimensional plasmon modes in antimonene
• Theoretical evidences for enhanced superconducting transition temperature of CaSi${}_2$ in a high-pressure AlB${}_2$ phase
• Optical Phonon Anomaly in Bilayer Graphene with Ultrahigh Carrier Densities
• Partitioning interatomic force constants for first-principles phonon calculations: Applications to NaCl, PbTiO${}_3$, monolayer CrI${}_3$, and twisted bilayer graphene
• Notes on density matrix perturbation theory
• Optical phonons for Peierls chains with long-range Coulomb interactions
• Atomic forces from Dirac-Kohn-Sham equations: Implementation in flexible (APW+lo/LAPW)+LO basis set
• Strong electron-phonon coupling in 3D tungsten nitride and coexistence of intrinsic superconductivity and topological nodal line in its 2D limit
• Electron-phonon coupling of Fe-adatom electron states on MgO/Ag(100)
• Fast computation of the Kohn-Sham susceptibility of large systems
• Effects of layer stacking and strain on electronic transport in 2D tin monoxide
• Topological analysis of chemical bonding in the layered FePSe3 upon pressure-induced phase transitions
• An \emph{ab initio} study of structural phase transitions of crystalline aluminum under ultrahigh pressures based on ensemble theory
• Stochastic path-integral approach for predicting the superconducting temperatures of anharmonic solids
• First-principles high pressure studies on group-14 element pernitrides
• First-principles study on the electron-phonon coupling and magnetoresistance of LaBi under pressure
• Assessing the source of error in the Thomas-Fermi-von Weizsäcker density functional
• pgm: A Python package for free energy calculations within the phonon gas model
• Crystal structures and high-temperature superconductivity in molybdenum-hydrogen binary system under high pressure
• Prediction of superconductivity in metallic boron-carbon compounds from 0 to 100 GPa by high-throughput screening
• Absence of spin-orbit-coupling-induced effects on lattice dynamics in CePt3Si
• Spin-dependent interactions in orbital-density-dependent functionals: non-collinear Koopmans spectral functionals
• Raman scattering investigation of quasi-one-dimensional superconductor Ta${}_4$Pd${}_3$Te${}_{16}$
• Linearized force constants method for lattice dynamics in mixed semiconductors
• Quantum Field Theory of Electrons and Nuclei
• Revealing Symmetry-Broken Superconducting Configurations by Density Functional Theory
• Ab initio study on magnetism suppression, anharmonicity, rattling mode and superconductivity in Sc${}_{6}M$Te${}_2$ ($M$=Fe, Co, Ni)
• Single 20meV boson mode in KFe2As2 detected by point-contact spectroscopy
• High temperature and pressure thermoelasticity of hcp metals from ab initio quasi-harmonic free energy calculations: the beryllium case
• Anisotropic, multiband, and strong-coupling superconductivity of the Pb0.64Bi0.36 alloy
• Advancing Simulations of Coupled Electron and Phonon Nonequilibrium Dynamics Using Adaptive and Multirate Time Integration
• First-principles study of UO${}_2$ lattice thermal-conductivity: A simple description
• Chemical vapor deposition growth of continuous monolayer antiferromagnetic CrOCl films
• MPd5 kagome superconductors studied by density functional calculations
• Pressure-Induced Structural and Dielectric Changes in Liquid Water at Room Temperature
• Implications of the electron-phonon coupling in CuPb${}_9$(PO${}_4$)${}_6$O for superconductivity: an \textit{ab initio} study
• Electron-mediated anharmonicity and its role in the Raman spectrum of graphene
• Strong electron-phonon coupling and phonon-induced superconductivity in tetragonal C${}_3$N${}_4$ with hole doping
• Learning the Electrostatic Response of the Electron Density through a Symmetry-Adapted Vector Field Model
• Anisotropy and Isotope Effect in Superconducting Solid Hydrogen
• PARPHOM: PARallel PHOnon calculator for Moiré systems
• Two-dimensional parabolic Dirac system in the presence of non-magnetic and magnetic impurities
• Phase diagram and superconductivity of Calcium Alanates under pressure
• Approximations in first-principles volumetric thermal expansion determination
• An efficient time-stepping scheme for ab initio molecular dynamics simulations
• Anomalously high supercurrent density in a two-dimensional topological material
• Cubic C${}_{20}$: An intrinsic superconducting carbon allotrope
• Phonon Localization in Heat Conduction
• Possible signature of broken symmetry state near the quantum critical point in P doped BaFe${}_2$As${}_2$: A Raman spectroscopy study
• Raman spectroscopy of K_xCo_{2-y}Se_2 single crystals near the ferromagnet-paramagnet transition
• Thermodynamic properties of fcc lead: A scalar and fully relativistic first principle study
• An alternative GPU acceleration for a pseudopotential plane-waves density functional theory code with applications to metallic systems
• Two-dimensional ionic crystals: The cases of IA-VII alkali halides and IA-IB CsAu
• Functionalized Tellurene; a candidate large-gap 2D Topological Insulator
• Superconductivity in cubic La3Al with interstitial anionic electrons
• High-temperature and high-pressure study on columbite structured ZnNb2O6
• Robustness of topological states to lattice instability in non-symmorphic topological insulator KHgSb
• Highly Polarizable Semiconductors and Universal Origin of Ferroelectricity in Materials with a Litharge-Type Structural Unit
• Stable halogen 2D Materials: the case of iodine and astatine
• Small influence of magnetic ordering on lattice dynamics in TaFe${}_{1.25}$Te${}_3$
• Electric Field Effects on the Optical Vibrations in AB-Stacked Bilayer Graphene
• Giant Enhancement of Superconductivity in Zr Point Contacts
• NMR and NQR parameters of ethanol crystal
• Band gap renormalization, carrier mobility, and transport in Mg${}_2$Si and Ca${}_2$Si: \textit{Ab initio} scattering and Boltzmann transport equation study
• Imaging Nanoscale Carrier, Thermal, and Structural Dynamics with Time-Resolved and Ultrafast Electron Energy-Loss Spectroscopy
• Group Conductivity and Nonadiabatic Born Effective Charges of Disordered Metals, Warm Dense Matter, and Hot Dense Plasma
• Dominant two-dimensional electron-phonon interactions in the bulk Dirac semimetal Na3Bi
• Non-Hermitian Boundary in a Surface Selective Reconstructed Magnetic Weyl Semimetal
• Machine-learning Guided Search for Phonon-mediated Superconductivity in Boron and Carbon Compounds
• Strong electron-phonon coupling in Ba${}_{1-x}$Sr${}_x$Ni${}_2$As${}_2$
• Quaternary borocarbides: a testbed for DFT for superconductors
• HighNESS Conceptual Design Report: Volume I
• Coexistence of spontaneous polarization and superconductivity in hole-doped oxyhydrides ATiO_2H (A=K, Rb, Cs): first-principles study
• First principles calculations on theoretical band gap improvement of IIIA-VA zinc-blende semiconductor InAs
• Efficacious symmetry-adapted atomic displacement method for lattice dynamical studies
• Direct driving of electronic and phononic degrees of freedom in a honeycomb bilayer with infrared light
• An unlikely route to low lattice thermal conductivity: small atoms in a simple layered structure
• Chemical physics of superconductivity in layered yttrium carbide halides from first principles
• The maximal superconductivity in proximity to charge density wave quantum critical point in Cu${}_x$TiSe${}_2$
• A first-principles study of superconductivity on RbH by doping without applied pressure
• Role of spin-orbit coupling effects in rare-earth metallic tetra-borides : a first principle study
• Synthesis of technetium hydride TcH${}_{1.3}$ at 27 GPa
• Atom-Specific Probing of Electron Dynamics in an Atomic Adsorbate by Time-Resolved X-ray Spectroscopy
• Electron-phonon coupling and superconductivity in $\alpha$-MoB${}_2$ as a function of pressure
• Enhanced Spin Hall Ratio in Two-Dimensional Semiconductors
• Correcting Delocalization Error in Materials with Localized Orbitals and Linear-Response Screening
• Role of host/guest coupling in stabilizing the phases of the over-tolerant hybrid perovskite MHyPbX3
• Variational formulation of dynamical electronic response functions in presence of nonlocal exchange interactions
• Formation of Micrometer-Sized Textured Hexagonal Silicon Crystals via Nanoindentation
• Vibrational stability of graphene under combined shear and axial strains
• Transmission of radio-frequency waves and nuclear magnetic resonance in lanthanum superhydrides
• Dynamical response of noncollinear spin systems at constrained magnetic moments
• Charge Orders in Fully Intercalated Bilayer TaSe${}_2$: Dependence on Interlayer Stacking and Intercalation Sites
• Wannier-Function-Based Approach to Coupled Exciton-Phonon-Photon Dynamics in Two-Dimensional Semiconductors
• Self-consistent random phase approximation and optimized hybrid functionals for solids
• A Framework for Identifying Non-van der Waals 2D Materials
• Prediction of first-order martensitic transitions in strained epitaxial films
• Catalogue of chiral phonon materials
• Electron-phonon-dominated charge-density-wave fluctuations in TiSe${}_2$ accessed by ultrafast nonequilibrium dynamics
• High pressure and temperature thermoelasticity of hcp osmium from ab initio quasi-harmonic theory
• Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles
• Adsorption properties of a nitrogen atom on the anionic golden fullerene Au${}_{16}^{-}$
• Quantum Tunneling Enhanced Hydrogen Desorption from Graphene Surface: Atomic versus Molecular Mechanism
• Pressure-induced superconductivity in a novel germanium allotrope
• Optical conductivity and vibrational spectra of the narrow-gap semiconductor FeGa${}_3$
• Electron correlation effects in paramagnetic cobalt
• Atomic-scale modeling of superalloys
• Anomalous temperature dependence of optical and acoustic phonons in Bi${}_2$Se${}_3$ arising from stacking faults
• Thermoelectric properties of graphyne from first-principles calculations
• The crystal structure of Rb2Ti2O5
• Simulation study of negative thermal expansion in yttrium tungstate Y2W3O12
• Broken Dynamic Symmetry and Phase Transition Precursor
• Electronic transport and dynamical polarization in bilayer silicene-like system
• Carrier Multiplication in Silicon Nanocrystals: Theoretical Methodologies and Role of the Passivation
• Selective incorporation of antimony into gallium nitride
• LaO as a candidate substrate for realizing superconductivity in FeSe epitaxial film
• Anharmonic effects on the reflectivity of CaS and MgS: A first-principles based study
• Dielectric softening in the halide double perovskites $A_2$Au${}_2{X}_6$ ($A$: Cs, Rb; $X$: Cl, Br, I) via a strain-mediated pseudotriggered mechanism
• High-pressure synthesis of K_{4}N_{6} compound entirely composed of aromatic hexazine [N_{6}]^{4-} anion
• Topological semimetal phases in a family of monolayer X3YZ6 (X=Nb,Ta, Y=Si,Ge,Sn, Z=S,Se,Te) with abundant nodal lines and nodes
• Grid-Free Evaluation of Phonon-Limited Electronic Relaxation Times and Transport Properties
• Origin of the charge density wave state in BaFe${}_2$Al${}_9$
• The effect of Ni doping on the electronic structure and superconductivity in the noncentrosymmetric ThCoC2
• Electron and phonon spectra dynamics and features of phase transitions in sodium at P=0-100 GPa
• Impact of Electron-Phonon Interaction on Thermal Transport: A Review
• Phonon spectra, quantum geometry, and the Goldstone theorem
• Modulated, three-directional, and polar structural instability in layered $d^1$ NaTiO${}_2$
• Pressure-induced high temperature superconductivity in H3X (X=As, Se, Br, Sb, Te and I)
• Thermodynamic stability and vibrational anharmonicity of black phosphorene-beyond quasi-harmonic analysis
• Validation of constant mean free path and relaxation time approximations for metal resistivity: explicit treatment of electron-phonon interactions
• Thermal conductivity of intrinsic semiconductor at elevated temperature: role of four-phonon scattering and electronic heat conduction
• Novel mechanisms to enhance the capacitance beyond the classical limits in capacitors with free-electron-like electrodes
• Large thermal anisotropy in monoclinic niobium trisulfide: A thermal expansion tensor study
• Anomalous amplitude mode dynamics below the expected charge-density-wave transition in 1$T$-VSe${}_2$
• First-principles investigation of the magnetoelectric properties of Ba${}_7$Mn${}_4$O${}_{15}$
• First-principles study of the structural, phonon, elastic, and thermodynamic properties of Al${}_3$Ta compound under high pressure
• Phonon-induced renormalization of exchange interactions in metallic two-dimensional magnets
• Symmetry induced phonon renormalization in few layers of 2H-MoTe${}_2$ transistors: Raman and first-principles studies
• Ab initio Prediction of Mechanical, Electronic, Magnetic and Transport Properties of Bulk and Heterostructure of a Novel Fe-Cr based Full Heusler Chalcogenide
• The $\beta$-decay spectrum of Tritiated graphene: combining nuclear quantum mechanics with Density Functional Theory
• Searching for high magnetization density in bulk Fe: the new metastable Fe${}_6$ phase
• Advances in Modelling and Simulation of Halide Perovskites for Solar Cell Applications
• Realizing high-temperature superconductivity in compressed molecular-hydrogen through Li doping
• Electronic Temperature-Driven Phase Stability and Structural Evolution of Iron at High Pressure
• HTSC-2025: A Benchmark Dataset of Ambient-Pressure High-Temperature Superconductors for AI-Driven Critical Temperature Prediction
• An ab-initio study of the electron-phonon coupling within a Cr(001)-surface
• Epitaxial strain induced magnetic transitions and phonon instabilities of the tetragonal SrRuO3
• Lattice dynamics of the infinite-layer nickelate LaNiO${}_2$
• Raman spectroscopy of Na${}_3$Co${}_2$SbO${}_6$
• Dual quantum locking: Dynamic coupling of hydrogen and water sublattices in hydrogen filled ice
• Comparison between first-principles supercell calculations of polarons and the ab initio polaron equations
• Non--adiabatic effects lead to the breakdown of the semi-classical phonon concept
• INQ, a modern GPU-accelerated computational framework for (time-dependent) density functional theory
• Linear Dichroism Conversion in Quasi One-Dimensional Perovskite Chalcogenide
• Many-body perturbation theory with hybrid density functional theory starting points accelerated by adaptively compressed exchange
• A polynomial Ansatz for Norm-conserving Pseudopotentials
• Overscreening-free electron-phonon interaction in realistic materials
• Optimized effective potential forces with the plane-wave and pseudopotential method
• On the dynamical stability of ferromagnetic Ru and Os in the bct structure: a first-principles study
• Evidence of s-wave superconductivity in the noncentrosymmetric La${}_7$Ir${}_3$
• Effect of van Hove singularity on the isotope effect and critical temperature of H${}_3$S hydride superconductor as a function of pressure
• Reciprocal space temperature-dependent phonons method from ab-initio dynamics
• Monolayer H-Si-P Semiconductors: Structural stability, electronic structure, optical properties, and Prospects for photocatalytic water splitting
• Superconductivity in W3Re2C with chiral structure
• Enhanced Itinerant Ferromagnetism in Hole-doped Transition Metal Oxides: Beyond the Canonical Double Exchange Mechanism
• Lattice dynamics of photoexcited insulators from constrained density-functional perturbation theory
• 1D Transition Metal Oxide Chains as a Challenging Model for Ab Initio Calculations
• Stochastic sampling of quadrature grids for the evaluation of vibrational expectation values
• Rototranslational sum rules for nuclear dynamics via traveling pseudopotentials
• Phase stability determination of negative thermal expansion silicates by theory and experiment
• Raman spectra of hydrocarbons under extreme conditions of pressure and temperature: a first-principles study
• Electronic-Entropy-Driven Solid-Solid Phase Transitions in Elemental Metals
• Unraveling the role of disorder in the electronic structure of high entropy alloys
• Low-frequency and Moiré Floquet engineering: a review
• Interfacial superconductivity in the type-III heterostructure SnSe${}_2$/PtTe${}_2$
• Emergence of novel hydrogen chlorides under high pressure
• Temperature anomaly of the V${}_{S}i$ and V${}_C$ vacancy spin coherence time in 4H-SiC
• Coupling of acoustic phonon to a spin-orbit entangled pseudospin
• Ab initio functional-independent calculations of the clamped Pockels tensor of tetragonal barium titanate
• Anharmonic dephasing in the electron-phonon interaction
• PEXSI-$\Sigma$: A Green's function embedding method for Kohn-Sham density functional theory
• Coulomb correlations and magnetic properties of L1${}_0$ FeCo: a DFT+DMFT study
• 2D Nitride Ordered Alloys: A Novel Class of Ultra-Wide Bandgap Semiconductors
• Investigations on Cmc2${}_1$-Si${}_2$P${}_2$X structures and physical properties by first-principles calculations
• First principles study of optical and tunable electronic properties of crystalline Li2TeO3
• Neural Canonical Transformations for Quantum Anharmonic Solids of Lithium
• Emergent chirality and enantiomeric selectivity in layered NbOX${}_2$ crystals
• Computational design of a new layered superconductor LaOTlF2
• A large modulation of electron-phonon coupling and an emergent superconducting dome in doped strong ferroelectrics
• Algorithmic differentiation for plane-wave DFT: materials design, error control and learning model parameters
• Intrinsic nonlinear Hall effect beyond Bloch geometry
• Non-adiabatic phonon self-energy due to electrons with finite linewidths
• Resolving phonon-mediated superconducting pairing symmetries from first-principles calculation
• Phonon-assisted carrier cooling in h-BN/graphene van der Waals heterostructures
• Optical representation of thermal nuclear fluctuation effect on band-gap renormalization
• Panoply of Ni-Doping-Induced Reconstructions, Electronic Phases, and Ferroelectricity in 1T-MoS${}_2$
• The Isotope Effect and Critical Magnetic Fields of Superconducting YH${}_6$: A Migdal-Eliashberg Theory Approach
• Automated Prediction of Thermodynamic Properties via Bayesian Free-Energy Reconstruction from Molecular Dynamics
• New tool for extraction of ${}^{187}$Os Mössbauer parameters with biologically relevant detection sensitivity
• The influence of phonon symmetry and electronic structure on the electron-phonon coupling momentum dependence in cuprates
• Scalar and fully relativistic pressure and temperature-dependent ab-initio thermodynamics study of simple cubic polonium
• Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app
• Cubic BeB${}_2$: A metastable $p$-type conductive material from first principles
• A sparse-sampling approach for the fast computation of matrices: application to molecular vibrations
• Finding the temperature window for atomic layer deposition of ruthenium metal via efficient phonon calculations
• Topological electron and phonon flat bands in novel kagome superconductor XPd5 (X=Ca, Sr, Ba)
• Pressure induced evolution of anisotropic superconductivity and Fermi surface nesting in a ternary boride
• Super Moiré Domain Tessellations, Sliding Ferroelectricity, and Reconfigurable Quantum Dot Arrays in Twisted Trilayer Hexagonal Boron Nitride
• First-principles evidence for conventional superconductivity in a quasicrystal approximant
• Strain-triggered high-temperature superconducting transition in two-dimensional carbon allotrope
• Exact expression for the Berry connection in the projection gauge
• Ab initio Phase Diagram of Ta2O5
• Thermodynamic assessment of the Ba-La-S and Ga-La-S systems
• Hubbard-$U$-corrected electron-phonon interactions in strongly correlated materials via the finite-displacement method
• Light-Induced Transient Polarization Reversal in Rhombohedrally Stacked Bilayer Transition Metal Dichalcogenides via an Electronic Mechanism
• Conversion of multilayer graphene into continuous ultrathin sp3-bonded carbon films on metal surfaces
• Field-induced multipolar character in the dipolar ground state of the honeycomb rare-earth chalcohalide NdOF
• Enhanced superconductivity in atomically thin noble metals: From quantum confinement to interface-induced Lifshitz transition
• Generalized deformation potential and machine-learning approaches for electron-phonon coupling and thermoelectric transport in semiconductors
• Superconducting ternary compounds Li-X-B (X=Mo, W) within the mild pressure range: First-principles predictions
• First-principles predictions of carrier mobility with record accuracy using GW perturbation theory
• Incorporation of surface correction and anharmonic correction to vacancy formation energy for nickel and copper: bridging the gap between Density Functional Theory and experiment
• Iterative diagonalization of symmetric matrices in mixed precision
• Low-temperature behavior of density-functional theory for metals based on density-functional perturbation theory and Sommerfeld expansion
• Giant Kohn anomaly and chiral phonons in the charge density wave phase of 1H-NbSe${}_2$
• Gauge-Invariant Long-Wavelength TDDFT Without Empty States: From Polarizability to Kubo Conductivity Across Heterogeneous Materials
• Effect of superconductivity by Nb and V substitution in kagome CaPd5
• Symmetry-protected topological polarons
• High-$T_{\mathrm{c}}$ Ag${}_x$BC and Cu${}_x$BC superconductors accessible via topochemical reactions
• Elastic Constants and Bending Rigidities from Long-Wavelength Perturbation Expansions
• Pole expansion for solving a type of parametrized linear systems in electronic structure calculations
• Organic compounds in metallic hydrogen
• Combined cluster and atomic displacement expansion for solid solutions and magnetism
• Ab initio study of orbital-selective superconductivity in $\gamma$-BiPd
• First-Principles Calculation of Superconducting $T_c$ in Superhard B-C-N Metals
• Density Functional Study of the L1_0 - alpha-IrV Transition in IrV and RhV
• Machine learning approach for vibronically renormalized electronic band structures
• How to Improve Functionals in Density Functional Theory? ---Formalism and Benchmark Calculation---
• Pressure-induced order-disorder phase transition in superconducting CaC6
• On the breakdown of the Born-Oppenheimer approximation in LiH and LiD
• Procedures for assessing the stability of proposed topological materials
• An efficient method for calculating thermoelastic properties
• The Phonon Quasiparticle Approach for Anharmonic Properties of Solids
• The observation of bulk superconductivity in Rhombohedral ReO3 under pressure
• Topology, oxidation states, and charge transport in ionic conductors
• Thermoelasticity of Fe${}^{3+}$- and Al-bearing bridgmanite
• Ab initio study of structural properties and dynamical stability of C${}_3$N${}_2$ encapsulating H guest atom
• A first-principles investigation of Topological Phase Transition in face-centred cubic LiMgBi
• Transversal flexoelectric coefficients for fifty select atomic monolayers from first principles
• Relaxation of photo-excited hot carriers beyond multi-temperature models: General theory description verified by experiments on Pb/Si(111)
• Alloying behavior of wide band gap alkaline-earth chalcogenides
• Single-channel or multi-channel thermal transport? Effect of higher-order anharmonic corrections on the predicted phonon thermal transport properties of semiconductors
• Properties and challenges of hot-phonon physics in metals: MgB${}_2$ and other compounds
• New Phase Transition of Lanthanum at High Pressure
• Theory and computation of Hall scattering factor in graphene
• On the diagonalization of quadratic Hamiltonians
• Paraelectric KH${}_2$PO${}_4$ Nanocrystals in Monolithic Mesoporous Silica: Structure and Lattice Dynamics
• The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations
• Local probe of the interlayer coupling strength of few-layers SnSe by contact-resonance atomic force microscopy
• Hexagonal-to-base-centered-orthorhombic $4Q$ charge density wave order in kagome metals KV${}_3$Sb${}_5$, RbV${}_3$Sb${}_5$, and CsV${}_3$Sb${}_5$
• Light-driven topological and magnetic phase transitions in thin-layer antiferromagnets
• Combined first-principles calculations of electron-electron and electron-phonon self-energies in condensed systems
• Split representation of adaptively compressed polarizability operator
• Electronic and Optical Properties of Zinc based Hybrid Organic-Inorganic Compounds for Ultraviolet Applications
• Topological Weyl-like Phonons and Nodal Line Phonons in Graphene
• Downfolding the Su-Schrieffer-Heeger model
• Direct evidences of pentagonal silicon chains and magic clusters
• Exact long-range dielectric screening and interatomic force constants in quasi-2D crystals
• The Computation of Local Stress in ab initio Molecular Simulations
• Giant optical enhancement of strain gradient in ferroelectric thin films and its physics origin
• Intrinsic characteristic radius drives phonon anomalies in Janus transition metal dichalcogenide nanotubes
• Absence of diagonal force constants in cubic Coulomb crystals
• Coupling of magnetic and lattice collective excitations in the 2D van der Waals antiferromagnet FePS${}_3$
• Significant first-principles electron-phonon coupling effects in the LiZnAs and ScAgC half-Heusler thermoelectrics
• Isolated modes and percolation in lattice dynamics of (Be,Zn)Se
• Thermoelastic Properties of Olivine and Wadsleyite [Fe_x,Mg_(1-x)]_2SiO_4: Their Relationship to the 410 km Seismic Discontinuity
• Phonons Drive the Topological Phase Transition in Quasi-One-Dimensional Bi${}_4$I${}_4$
• Phonon-assisted photoluminescence of bilayer MoS${}_2$ from first principles