Generalized gradient approximation for solids and their surfaces

Abstract

Successful modern generalized gradient approximations (GGA) are biased toward atomic energies. Restoration of the first-principles gradient expansion for the exchange energy over a wide range of density gradients eliminates this bias. We introduce PBEsol, a revised Perdew-Burke-Ernzerhof GGA that improves equilibrium properties for many densely-packed solids and their surfaces.

4pages, 2figures,2tables

References in corpus (7)

• Climbing the Density Functional Ladder: Non-Empirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids
• A More Accurate Generalized Gradient Approximation for Solids
• Theoretical X-Ray Absorption Debye-Waller Factors
• Relevance of the slowly-varying electron gas to atoms, molecules, and solids
• The exchange energy in the local Airy gas approximation
• High-Level Correlated Approach to the Jellium Surface Energy, Without Uniform-Electron-Gas Input
• Metal Surface Energy: Persistent Cancellation of Short-Range Correlation Effects beyond the Random-Phase Approximation

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• Evidence of high-temperature exciton condensation in a two-dimensional semimetal
• Model of the Electronic Structure of Electron-Doped Iron-Based Superconductors: Evidence for Enhanced Spin Fluctuations by Diagonal Electron Hopping
• Uncovering Electron-Phonon Scattering and Phonon Dynamics in Type-I Weyl Semimetals
• Inversion of ferrimagnetic magnetization by ferroelectric switching via a novel magnetoelectric coupling
• Benchmarking Hydrogen-Helium Mixtures with QMC: Energetics, Pressures, and Forces
• Phase stability of lanthanum orthovanadate at high-pressure
• Anharmonicity in Thermal Insulators: An Analysis from First Principles
• Elastic properties of LaNiO${}_3$ from first-principles calculations
• Negative piezoelectric response of van der Waals layered bismuth tellurohalides
• Formation of DY Center as n-type Limiting Defect in Bi-Doped Hybrid Halide Perovskites
• Modular development of deep potential for complex solid solutions
• First-principles study of surface properties of PuO2: Effects of thickness and O-vacancy on surface stability and chemical activity
• Calibrating DFT formation enthalpy calculations by multi-fidelity machine learning
• Electronic bulk and domain wall properties in B-site doped hexagonal ErMnO${}_3$
• Band gap evolution in Ruddlesden-Popper phases
• van der Waals-corrected Density Functional Theory simulation of adsorption processes on transition-metal surfaces: Xe and graphene on Ni(111)
• Optimizing superconductivity: from cuprates via nickelates to palladates
• Low-Energy Polymeric Phases of Alanates
• Near-Room-Temperature Ferromagnetic Behavior of Single-Atom-Thick 2D Iron in Nanolaminated Ternary MAX Phases
• Ab initio study of Li, Mg and Al insertion into rutile VO2: Fast diffusion and enhanced voltages
• Vacancy-mediated complex phase selection in high entropy alloys
• Magnetic exchange interactions in monolayer CrI${}_3$ from many-body wavefunction calculations
• Orbital mixture effect on the Fermi surface-$T_c$ correlation in the cuprate superconductors --- bilayer vs single layer
• Collapse of the Electron Gas to Two Dimensions in Density Functional Theory
• Thermodynamics of the Flexible Metal-Organic Framework Material MIL-53(Cr) From First Principles
• Efficacy of surface error corrections to density functional theory calculations of vacancy formation energy in transition metals
• Thermal vacancies in random alloys in the single-site mean-field approximation
• A Combined First Principles Study of the Structural, Magnetic, and Phonon Properties of Monolayer CrI${}_3$
• Local vibrational modes of Si vacancy spin qubits in SiC
• Relevance of coordinate and particle-number scaling in density functional theory
• Electrically Benign Defect Behavior in Zinc Tin Nitride Revealed from First Principles
• Switchable and tunable Rashba-type spin splitting in covalent perovskite oxides
• Mixed Formamidinium-Methylammonium Lead Iodide perovskite from first-principles: Hydrogen-bonding impact on the electronic properties
• First-principles study of ternary graphite compounds cointercalated with alkali atoms (Li, Na, and K) and alkylamines towards alkali ion battery applications
• Assessing the performance of self-consistent hybrid functional for band gap calculation in oxide semiconductors
• Performance of the r${}^2$SCAN functional in transition metal oxides
• Evidence for dominant phonon-electron scattering in Weyl semimetal WP${}_2$
• Prediction of a Giant Magnetoelectric Cross-Caloric Effect Around a Tetracritical Point in Multiferroic SrMnO${}_3$
• Superconductivity emerging from a stripe charge order in IrTe2 nanoflakes
• Reliable lattice dynamics from an efficient density functional
• Screening nature of the van der Waals density functional method: A review and analysis of the many-body physics foundation
• Conducting boron sheets formed by the reconstruction of the α-boron (111) surface
• First principles search for $n$-type oxide, nitride, and sulfide thermoelectrics
• Unconventional disorder effects in correlated superconductors
• Strain engineering multiferroism in Pnma NaMnF3 fluoroperovskite
• A Unified Understanding of Minimum Lattice Thermal Conductivity
• Quantitative comparison of electrically induced spin and orbital polarizations in heavy-metal/3d-metal bilayers
• Electromagnon dispersion probed by inelastic x-ray scattering
• Developments and Further Applications of Ephemeral Data Derived Potentials
• Hidden scale invariance of metals
• Ionization potentials in the limit of large atomic number
• Quantifying Dynamic Tilting in Halide Perovskites: Chemical Trends and Local Correlations
• Indirect doping effects from impurities in MoS${}_2$/BN heterostructures
• Computation of intrinsic spin Hall conductivities from first principles using maximally-localized Wannier functions
• Metallic Nickel Silicides: Experiments and Theory for NiSi and First Principles Calculations for Other Phases
• Vibrational Frequencies of Cerium Oxide-Bound CO: A Challenge for Conventional DFT Methods
• Quasi-one-dimensional ferroelectricity and piezoelectricity in WO$X_4$ halogens
• Structure and morphology of hydroxylated nickel oxide (111) surfaces
• Systematic investigation of a family of gradient-dependent functionals for solids
• New MAX Phase Compound Mo2TiAlC2: First-principles Study
• Compensation temperatures and exchange bias in La1.5Ca0.5CoIrO6
• Multi-Q mesoscale magnetism in CeAuSb${}_2$
• First principles calculation and experimental investigation of lattice dynamics in the rare earth pyrochlores R2Ti2O7 (R=Tb, Dy, Ho)
• Unveiling the room temperature magnetoelectricity of troilite FeS
• Energetics of oxygen-octahedra rotations in perovskite oxides from first principles
• Locality of correlation in density functional theory
• Observation of Chiral Surface Excitons in a Topological Insulator Bi${}_2$Se${}_3$
• Prediction of New Ground State Crystal Structure of Ta2O5
• Assessment of a nonempirical semilocal density functional on solids and surfaces
• Cohesive properties of noble metals by van der Waals-corrected Density Functional Theory
• Elastic and vibrational properties of alpha and beta-PbO
• Al-Based Few-Hydrogen Metal-Bonded Perovskite High-$T_c$ Superconductor Al${}_4$H up to 54 K under Atmospheric Pressure
• Ab-initio insights into the elastic, bonding, phonon, optoelectronic and thermophysical properties of SnTaS2
• Ab initio Static Exchange-Correlation Kernel across Jacob's Ladder without functional derivatives
• Benchmarking van der Waals Density Functionals with Experimental Data: Potential Energy Curves for H2 Molecules on Cu(111), (100), and (110) Surfaces
• Electronic structure of the putative room-temperature superconductor Pb${}_9$Cu(PO${}_4$)${}_6$O
• Discovery of the soft electronic modes of the trimeron order in magnetite
• Effects of the Hubbard U on density functional-based predictions of BiFeO${}_3$ properties
• A study of Ti${}_n$O${}_{2n-1}$ Magnéli phases using Density Functional Theory
• Prospecting chiral multi-site interactions in prototypical magnetic systems
• Exploring the role of electronic structure on photo-catalytic behavior of carbon-nitride polymorphs
• Structural, Elastic and Electronic Properties of $SmFe{O}_3$ using Density Functional Theory
• Polarity induced electronic and atomic reconstruction at NdNiO2/SrTiO3 interfaces
• Electronic and dynamical properties of CeRh${}_2$As${}_2$: Role of Rh${}_2$As${}_2$ layers and expected hidden orbital order
• Crystal structure and phonon softening in Ca3Ir4Sn13
• Monolayer CrCl${}_3$ as an ideal Test Bed for the Universality Classes of 2D Magnetism
• Kondo resonance of a Co atom exchange coupled to a ferromagnetic tip
• FeTaSb and FeMnTiSb as promising thermoelectric materials: An ab initio approach
• Aziridinium lead iodide: a stable, low bandgap hybrid halide perovskite for photovoltaics
• Band gap control via tuning of inversion degree in CdIn${}_2$S${}_4$ spinel
• Manifestation of the thermoelectric properties in Ge-based halide perovskites
• Highly tunable ferroelectricity in hybrid improper ferroelectric Sr3Sn2O7
• Manipulation and braiding of Weyl nodes using symmetry-constrained phase transitions
• Accelerated identification of equilibrium structures of multicomponent inorganic crystals using machine learning potentials
• The Relevance of Electronic Perturbations in the Warm Dense Electron Gas
• Interplay between Ferroelectricity and Metallicity in BaTiO${}_3$
• Lattice dynamics and thermophysical properties of h.c.p. Os and Ru from the quasi-harmonic approximation
• Symmetry-adapted modeling for molecules and crystals
• Universal interatomic potential for perovskite oxides
• The Finite Temperature Structure of the MAPbI3 Perovskite: Comparing Density Functional Approximations and Force Fields to Experiment
• Special Quasi-ordered Structures: role of short-range order in the semiconductor alloy (GaN)${}_{1-x}$(ZnO)${}_x$
• Balanced electron-hole transport in spin-orbit semimetal SrIrO3 heterostructures
• DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages
• Unconventional Nonlocal Relaxation Dynamics in a Twisted Graphene Moire Superlattice
• Accuracy of Quantum Monte Carlo Methods for Point Defects in Solids
• ARPES and transport studies of the elemental topological insulator $\alpha$-Sn
• Improper origin of polar displacements at CaTiO3 and CaMnO3 Twin Walls
• Direct Visualization of Trimerized States in 1T'-TaTe${}_2$
• Superconductivity at 52 K in hydrogen-substituted LaFeAsO1-xHx under high pressure
• Interplay between strain, defect charge state and functionality in complex oxides
• Post-aragonite phases of CaCO${}_3$ at lower mantle pressures
• Transition from reconstruction towards thin film on the (110) surface of strontium titanate
• Multiphase tin equation of state using density functional theory
• Origin of the orbital and spin orderings in rare-earth titanates
• The role of van der Waals and exchange interactions in high-pressure solid hydrogen
• Finite-temperature properties of non-magnetic transition metals: Comparison of the performance of constraint-based semi and nonlocal functionals
• Strain and ferroelectric soft mode induced superconductivity in strontium titanate
• Kinetic energy density functionals from the Airy gas, with an application to the atomization kinetic energies of molecules
• Investigation of the electronic and thermoelectric properties of Fe2 ScX (X = P, As and Sb) full Heusler alloys by using first principles calculations
• Benchmarking Exchange-Correlation Functionals in the Spin-Polarized Inhomogeneous Electron Gas under Warm Dense Conditions
• Ab initio thermodynamic study of SnO${}_2$(110) surface in an O${}_2$ and NO environment: a fundamental understanding of gas sensing mechanism for NO and NO${}_2$
• Smallest [5,6]fullerene as building blocks for 2D networks with superior stability and enhanced photocatalytic performance
• Proximity to Fermi-surface topological change in superconducting LaO0.54F0.46BiS2
• Phonon effects on x-ray absorption and nuclear magnetic resonance spectroscopies
• Microhartree Precision in Density-Functional-Theory Calculations
• Effect of epitaxial strain on cation and anion vacancy formation in MnO
• Dimensional crossover of the exchange-correlation energy at the semilocal level
• Helium ordered trapping in arsenolite under compression: Synthesis of He2As4O6
• Predicting the phase diagram of titanium dioxide with random search and pattern recognition
• Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid form
• Layer-by-layer phase transformation in Ti${}_3$O${}_5$ revealed by machine learning molecular dynamics simulations
• Correlations turn electronic structure of finite-layer nickelates upside down
• Monazite-type SrCrO4 under compression
• Effects of edge magnetism and external electric field on energy gaps in multilayer graphene nanoribbons
• Ab initio study of sodium cointercalation with diglyme molecule into graphite
• Unexpected crystalline homogeneity from the disordered bond network in La(Cr0.2Mn0.2Fe0.2Co0.2Ni0.2)O3 films
• Insights into cation ordering of double perovskite oxides from machine learning and causal relations
• Quantifying Confidence in Density Functional Theory Predicted Magnetic Ground States
• A large moment antiferromagnetic order in overdoped high-Tc superconductor 154SmFeAsO1-xDx
• Electronic Transport Evidence for Topological Nodal-Line Semimetals of ZrGeSe single crystals
• Full optimization of quasiharmonic free energy with anharmonic lattice model: Application to thermal expansion and pyroelectricity of wurtzite GaN and ZnO
• Encoding Complexity within Supramolecular Analogues of Frustrated Magnets
• Linear-response time-dependent density functional theory approach to warm dense matter with adiabatic exchange--correlation kernels
• Suppressing The Ferroelectric Switching Barrier in Hybrid Improper Ferroelectrics
• Ab initio structural optimization at finite temperatures based on anharmonic phonon theory: Application to the structural phase transitions of BaTiO${}_3$
• Strain-tuning for superconductivity in La${}_3$Ni${}_2$O${}_7$ thin films
• Layer and spontaneous polarizations in perovskite oxides and their interplay in multiferroic bismuth ferrite
• Revealing frustrated local moment model for pressurized hyperhoneycomb iridate: paving a way toward quantum spin liquid
• Switchable Rashba Anisotropy in Two-dimensional Hybrid Organic-Inorganic Perovskite by Hybrid Improper Ferroelectricity
• Improving the performance of Tao-Mo non-empirical density functional with broader applicability in quantum chemistry and material sciences
• Ab-initio design of new Heusler materials for thermoelectric applications
• Predicting ground-state configurations and electronic properties of the thermoelectric clathrates Ba${}_8$Al${}_x$Si${}_{46-x}$ and Sr${}_8$Al${}_x$Si${}_{46-x}$
• The Small Unit Cell Reconstructions of SrTiO3 (111)
• Ideal strength of two-dimensional stanene may reach or exceed Griffith strength estimate
• Appearance and disappearance of ferromagnetism in ultra-thin LaMnO${}_3$ on SrTiO${}_3$ substrate: a viewpoint from first-principles
• High-pressure versus isoelectronic doping effect on the honeycomb iridate Na${}_2$IrO${}_3$
• Auxetic tetrahex-carbon with ultrahigh strength and direct band gap
• The electronic band structure and optical properties of boron arsenide
• Linear magnetoelectricity at room temperature in perovskite superlattices by design
• Better Band Gaps with Asymptotically Corrected Local Exchange Potentials
• Configuration Dependence of Band Gap Narrowing and Localization in Dilute GaAs_{1-x} Bi_x Alloys
• Phonon-assisted optical absorption in BaSnO${}_3$ from first principles
• Leading corrections to local approximations
• Emphanitic anharmonicity in PbSe at high temperature and the anomalous electronic properties in the PbQ (Q=S, Se, Te) system
• Topological states in A15 superconductors
• Vibrational properties of sodosilicate glasses from first-principles calculations
• Electron-Lattice Interplays in LaMnO3 from Canonical Jahn-Teller Distortion Notations
• First-principles thermodynamics of CsSnI3
• Synthesis, Crystal Structure, Magnetic and Electronic Properties of the Caesium-based Transition Metal Halide Cs3Fe2Br9
• Theoretical approach to ferroelectricity in hafnia and related materials
• Order--disorder induced magnetic structures of FeMnP${}_{0.75}$Si${}_{0.25}$
• Orpiment under compression: metavalent bonding at high pressure
• Giant piezoelectric effects of topological structures in stretched ferroelectric membranes
• First-principles investigation of the structural, dynamical and dielectric properties of kesterite, stannite and PMCA phases of Cu2ZnSnS4
• Factors determining surface oxygen vacancy formation energy in ternary spinel structure oxides with zinc
• Gradient-dependent upper bound for the exchange-correlation energy and application to density functional theory
• Orbital-resolved DFT+U for molecules and solids
• Ferroelectric Ferrimagnetic LiFe${}_2$F${}_6$: Charge Ordering Mediated Magnetoelectricity
• Substrate-induced antiferromagnetism of an Fe monolayer on the Ir(001) surface
• Assessing exchange-correlation functional performance for structure and property predictions of oxyfluoride compounds from first principles
• Effects of ferroelectric polarization on surface phase diagram: an evolutionary algorithm study of the BaTiO${}_3$(001) surface
• Disentangling stress and strain effects in ferroelectric HfO2
• Temperature dependence of the bulk Rashba splitting in the bismuth tellurohalides
• Nonempirical Density Functionals Investigated for Jellium: Spin-Polarized Surfaces, Spherical Clusters, and Bulk Linear Response
• Thermodynamic stability of alkali metal/zinc double-cation borohydrides at low temperatures
• Broadband pump-probe study of biexcitons in chemically exfoliated layered WS${}_2$
• Oxidation of GaN: An ab initio thermodynamic approach
• Octahedral Engineering of Orbital Polarizations in Charge Transfer Oxides
• The $s^{\pm }$-Wave Superconductivity in the Pressurized La${}_4$Ni${}_3$O${}_{10}$
• Dynamic Interface Rearrangement in LaFeO${}_3$ / $n$-SrTiO${}_3$ Heterojunctions
• Coupling of lattice, spin and intra-configurational excitations of Eu3+ in Eu2ZnIrO6
• Oxygen vacancies in bulk and at neutral domain walls in hexagonal YMnO${}_3$
• Correlating Josephson supercurrents and Shiba states in quantum spins unconventionally coupled to superconductors
• Origin of insulating ferromagnetism in iron oxychalcogenide Ce${}_2$O${}_2$FeSe${}_2$
• Efficient method for calculating Raman spectra of solids with impurities and alloys and its application to two-dimensional transition metal dichalcogenides
• Ab initio molecular dynamics simulations of negative thermal expansion in ScF3: the effect of the supercell size
• Photoluminescence Lineshapes for Color Centers in Silicon Carbide from Density Functional Theory Calculations
• Trimer Bonding States on the Surface of Transition-metal Dichalcogenide TaTe2
• Correlation of Fe-based Superconductivity and Electron-Phonon Coupling in an FeAs/Oxide Heterostructure
• Discovery of highly-polarizable semiconductors BaZrS3 and Ba3Zr2S7
• Some Observations on the Performance of the Most Recent Exchange-Correlation Functionals for the Large and Chemically Diverse GMTKN55 Benchmark
• Elliott-Yafet Spin-Phonon Relaxation Times from First Principles
• Magnetic phase diagram of rare-earth orthorhombic perovskite oxides
• Bonds, bands, and bandgaps in tetrahedrally bonded ternary compounds: the role of group V Lone Pairs
• Optoelectronic Response of Type-I Weyl Semimetals TaAs and NbAs from First Principles
• Two-dimensional ferroelectricity induced by octahedral rotation distortion in perovskite oxides
• First-principles predicted low-energy structures of NaSc(BH4)4
• Prediction of a Stable Post-Post-Perovskite Structure from First Principles
• Monte-Carlo Simulations of Spin-Crossover Phenomena Based on a Vibronic Ising-like Model with Realistic Parameters
• Polarization switching in sliding ferroelectrics: the roles of fluctuation and domain wall
• Optical response of silver clusters and their hollow shells from Linear-Response TDDFT
• Non-empirical mixing coefficient for hybrid XC functionals from analysis of the XC kernel
• Structural and vibrational study of Zn(IO3)2 combining high-pressure experiments and density-functional theory
• Superconductivity in the YIr2Si2 and LaIr2Si2 Polymorphs
• Free carrier induced ferroelectricity in layered perovskites
• Ultralow lattice thermal transport and considerable wave-like phonon tunneling in chalcogenide perovskite BaZrS${}_3$
• Large-gap insulating dimer ground state in monolayer IrTe2
• Interface-induced Polarization in SrTiO${}_3$-LaCrO${}_3$ Superlattices
• Efficient strain-induced light emission in lonsdaleite germanium
• Pressure-induced phase transformation in zircon-type orthovanadate SmVO4 from experiment and theory
• Magnetic interactions and possible structural distortion in kagome FeGe from first-principles study and symmetry analysis
• Pressure effects on crystal and electronic structure of bismuth tellurohalides
• Structural, elastic, electronic and optical properties of the half-Heusler ScPtSb and YPtSb compounds under pressure
• Site-substitution in GdMnO3 : effects on structural, electronic and magnetic properties
• Striping of orbital-order with charge-disorder in optimally doped manganites
• First principles study of structural, magnetic and electronic properties of CrAs
• Importance of intersite Hubbard interactions in $\beta$-MnO${}_2$: A first-principles DFT+$U$+$V$ study
• Correlated interface electron gas in infinite-layer nickelate versus cuprate films on SrTiO${}_3$(001)
• Local manifestations of thickness dependent topology and axion edge state in topological magnet MnBi${}_2$Te${}_4$
• Magnetic Damping in Epitaxial Fe Alloyed with Vanadium and Aluminum
• Quantification of uncertainty in first-principles predicted mechanical properties of solids: Application to solid ion conductors
• Relationship between crystal structure and multiferroic orders in orthorhombic perovskite manganites
• From Charge to Orbital Ordered Metal-Insulator Transition in Alkaline-Earth Ferrites
• Crystal structure optimisation using an auxiliary equation of state
• Lattice dielectric properties of rutile ${\mathrm{TiO}}_2$: First-principles anharmonic self-consistent phonon study
• Low-energy structures of zinc borohydride Zn(BH${}_4$)${}_2$
• A machine learning route between band mapping and band structure
• Direct magnetization-polarization coupling in BaCuF${}_4$ fluoride
• Structural and metal-insulator transitions in rhenium based double perovskites via orbital ordering
• New Pressure-Induced Polymorphic Transitions of Anhydrous Magnesium Sulfate
• Theoretical description of optical and X-ray absorption spectra of MgO including many-body effects
• Ab initio Green-Kubo simulations of heat transport in solids: Method and implementation
• Thermoelectric properties of (Ba,K)Cd2As2 crystallized in the CaAl2Si2-type structure
• Elastic constants and thermodynamics properties of pristine PEDOT revealed: A first-principles PBE/PBE PAW approach
• Thermoelectric transport trends in group 4 half-Heusler alloys
• Rashba and Dresselhaus effects in 2D Pb-I-based perovskites
• Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals
• Disorder-induced electron and hole trapping in amorphous TiO2
• Machine-learning potentials for nanoscale simulations of deformation and fracture: example of TiB${}_2$ ceramic
• Quasi-harmonic thermoelasticity of palladium, platinum, copper, and gold from first principles
• First-Principles-Based Strain and Temperature Dependent Ferroic Phase Diagram of SrMnO${}_3$
• Monoclinic EuSn${}_2$As${}_2$: A Novel High-Pressure Network Structure
• Tunable shear strain from resonantly driven optical phonons
• First principles study of ferroelastic twins in halide perovskites
• Electronic and gap properties of lead-free perfect and mixed hybrid halide perovskites: An \textit{ab-initio} study
• Second Harmonic Generation of MoSi2N4 Layer
• Oxygen vacancy induced site-selective mott transition in lanio3
• Coupling lattice instabilities across the interface in ultrathin oxide heterostructures
• Thickness Dependent OER Electrocatalysis of Epitaxial LaFeO${}_3$ Thin Films
• Prediction of pressure-induced stabilization of noble-gas-atom compounds with alkali oxides and alkali sulfides
• Optimization of an exchange-correlation density functional for water
• Boosting photocatalytic water splitting of polymeric C${}_{60}$ by reduced dimensionality from 2D monolayer to 1D chain
• Covalency-driven collapse of strong spin-orbit coupling in face-sharing iridium octahedra
• Half-metallic compositional ranges for selected Heusler alloys
• Anharmonic Grüneisen theory based on self-consistent phonon theory: Impact of phonon-phonon interaction neglected in the quasiharmonic theory
• Tunable electronic structure and magnetic anisotropy in bilayer ferromagnetic semiconductor Cr2Ge2Te6
• Role of electron-phonon coupling and thermal expansion on band gaps, carrier mobility, and interfacial offsets in kesterite thin-film solar cells
• Epitaxial engineering of flat silver fluorides cuprate analogs
• Soft x-ray photoemission study of new BiS${}_2$-layered superconductor LaO${}_{1-x}$F${}_x$BiS${}_2$
• Effect of substitutional doping and disorder on the phase stability, magnetism, and half-metallicity of Heusler alloys
• Creation and annihilation of mobile fractional solitons in atomic chains
• Photo-induced electronic and spin topological phase transitions in monolayer bismuth
• High-pressure structural and elastic properties of Tl2O3
• Origin of Ferroelectricity in Orthorhombic LuFeO${}_3$
• Strain control of exciton and trion spin-valley dynamics in monolayer transition metal dichalcogenides
• Assessing the accuracy of hybrid exchange-correlation functionals for the density response of warm dense electrons
• Pressure-dependent mechanical and thermodynamic properties of newly discovered cubic Na2He
• Machine learning the DFT potential energy surface for inorganic halide perovskite CsPbBr${}_3$
• Assessing carrier mobility, dopability, and defect tolerance in the chalcogenide perovskite BaZrS${}_3$
• Strain Tuning of Plasma Frequency in Vanadate, Niobate, and Molybdate Perovskite Oxides
• van der Waals density functional with corrected $C_6$ coefficients
• Determination of conduction and valence band electronic structure of LaTiOxNy thin film
• Magnetic exchange interactions in SrMnO${}_3$
• Space partitioning of exchange-correlation functionals with the projector augmented-wave method
• Flexibility of the quasi-non-uniform exchange-correlation approximation
• Comparative first-principles study of antiperovskite oxides and nitrides as thermoelectric material: multiple Dirac cones, low-dimensional band dispersion, and high valley degeneracy
• Pivotal Role of Intersite Hubbard Interactions in Fe-doped $\alpha$-MnO${}_2$
• Accessible Chemical Space for Metal Nitride Perovskites
• Characterization of the Spin-1/2 Linear-Chain Ferromagnet CuAs${}_2$O${}_4$
• Interface properties and built-in potential profile of a LaCrO${}_3$/SrTiO${}_3$ superlattice determined by standing-wave excited photoemission spectroscopy
• Exploring the configurational space of amorphous graphene with machine-learned atomic energies
• Strain-induced metallization and defect suppression at zipper-like interdigitated atomically thin interfaces enabling high-efficiency halide perovskite solar cells
• Towards Topological Quasi-Freestanding Stanene via Substrate Engineering
• Heat flux for semi-local machine-learning potentials
• Geometric effects in the infinite-layer nickelates
• Effect of non-magnetic impurities on the magnetic states of anatase TiO${}_2$
• Altermagnetic Ground State in Distorted Kagome Metal CsCr${}_3$Sb${}_5$
• Possible emergence of a skyrmion phase in ferroelectric GaMo${}_4$S${}_8$
• Accurate estimation of interfacial thermal conductance between silicon and diamond enabled by a machine learning interatomic potential
• Spin--lattice coupling and the emergence of the trimerized phase in the $S=1$ Kagome antiferromagnet Na${}_2$Ti${}_3$Cl${}_8$
• Orbital ordering in the geometrically frustrated MgV${}_2$O${}_4$: \emph{Ab initio} electronic structure calculations
• PASTA: Python Algorithms for Searching Transition stAtes
• Flat-Band Enhanced Antiferromagnetic Fluctuations and Superconductivity in Pressurized CsCr${}_3$Sb${}_5$
• Cycloidal magnetism driven ferroelectricity in double tungstate LiFe(WO${}_4$)${}_2$
• Highly accurate local basis sets for large-scale DFT calculations in CONQUEST
• Axion-matter coupling in multiferroics
• Origin and evolution of ferroelectricity in the layered rare-earth-titanate, $R_2$Ti${}_2$O${}_7$, Lichtenberg phases
• Structure of Periodic Crystals and Quasicrystals in Ultrathin Film Ba-Ti-O
• Local corrugation and persistent charge density wave in ZrTe3 with Ni intercalation
• Tunable Magnetic Skyrmions in Ferrimagnetic Mn${}_4$N
• Application of screened hybrid functionals to the bulk transition metals Rh, Pd, and Pt
• Structural transitions in hybrid improper ferroelectric Ca${}_3$Ti${}_2$O${}_7$ tuned by site-selective iso-valent substitutions: a first-principles study
• Uncertainty Quantification of DFT-predicted Finite Temperature Thermodynamic Properties within the Debye Model
• Incipient geometric lattice instability of cubic fluoroperovskites
• Formation of Vacancies in Si- and Ge-based Clathrates: Role of Electron Localization and Symmetry Breaking
• Double-hybrid density-functional theory applied to molecular crystals
• Thickness-Dependent Coherent Phonon Frequency in Ultrathin FeSe/SrTiO${}_3$ Films
• Electronic and optical properties of Cadmium fluoride: the role of many-body effects
• Visualizing the large-$Z$ scaling of the kinetic energy density of atoms
• Accurate optical spectra of solids from pure time-dependent density-functional theory
• Strain-tunable topological quantum phase transition in buckled honeycomb lattices
• Spin-texture induced by oxygen vacancies in Strontium perovskites (001) surfaces: A theoretical comparison between SrTiO3 and SrHfO3
• The ferroelectric polarization of Y2CoMnO6 aligns along the b-axis: the first-principles calculations
• The high-pressure behavior of CaMoO4
• Structural transformations in Cu, Ag, and Au metal nanoclusters
• Noncollinear electric dipoles in a polar, chiral phase of CsSnBr${}_3$ perovskite
• Pressure-induced enhancement of non-polar to polar transition temperature in metallic LiOsO${}_3$
• Unconventional superconductivity without doping: infinite-layer nickelates under pressure
• Raman and Far Infrared Synchrotron Nanospectroscopy of Layered Crystalline Talc: Vibrational Properties, Interlayer Coupling and Symmetry Crossover
• Theory of superconductivity mediated by Rashba coupling in incipient ferroelectrics
• Anharmonic Thermodynamics of Vacancies Using a Neural Network Potential
• Anomalous Hall conductivity control in Mn${}_3$NiN antiperovskite by epitaxial strain along the kagome plane
• First-principles prediction of phonon-mediated superconductivity in XBC (X= Mg, Ca, Sr, Ba)
• Signatures of van der Waals binding: a coupling-constant scaling analysis
• Spin-dependent gradient correction for more accurate atomization energies of molecules
• Accurate non-empirical range-separated hybrid van der Waals density functional for complex molecular problems, solids, and surfaces
• Kitaev Magnetism and Fractionalized Excitations in Double Perovskite Sm2ZnIrO6
• A consistent picture of excitations in cubic BaSnO${}_3$ revealed by combining theory and experiment
• \emph{Ab initio} calculations of structural stability, thermodynamic and elastic properties of Ni, Pd, Rh, and Ir at high pressures
• PyFLOSIC: Python-based Fermi-Löwdin orbital self-interaction correction
• A new symmetry-based framework for discovering minimum energy pathways
• Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: tests on solids
• Performance of a nonempirical exchange functional from the density matrix expansion: comparative study with different correlation
• Superconductivity emerging from an electronic phase separation in the charge ordered phase of RbFe${}_2$As${}_2$
• Investigation of electron and phonon transport in Bi-doped CaMnO${}_3$ for thermoelectric applications
• First-principles study of electron and hole doping in perovskite nickelates
• The Maximum $T_c$ of Conventional Superconductors at Ambient Pressure
• Treating different bonding situations: Revisiting Au-Cu alloys using the random phase approximation
• Understanding the role of Hubbard corrections in the rhombohedral phase of BaTiO${}_3$
• Strain-modulated Slater-Mott crossover of pseudospin-half square-lattice in (SrIrO3)1/ (SrTiO3)1 superlattices
• Asymmetric Lattice Disorder Induced at Oxide Interfaces
• Oxygen-vacancy driven electron localization and itinerancy in rutile-based TiO${}_2$
• Cooperative Interactions Govern the Fermiology of the Polar Metal Ca${}_3$Ru${}_2$O${}_7$
• Extent of Fock-exchange mixing for a hybrid van der Waals density functional?
• From Density Response to Energy Functionals and Back: An ab initio perspective on Matter Under Extreme Conditions
• Topological surface states of MnBi${}_2$Te${}_4$ at finite temperatures and at domain walls
• Ab initio simulation of $\mathrm{T}{\mathrm{a}}_2{\mathrm{O}}_5$: A high symmetry ground state phase with application to interface calculation
• Layer-resolved band bending at the n-SrTiO3(001)/p-Ge(001) interface
• Microscopic theory of colour in lutetium hydride
• Band structure and transport studies of half Heusler compound DyPdBi: An efficient thermoelectric material
• Improper Ferroelectricity and Piezoelectric Responses in Rhombohedral ($A$,$A^{\prime }$)$B_2$O${}_6$ Perovskite Oxides
• Flexoelectricity-stabilized ferroelectric phase with enhanced reliability in ultrathin La:HfO2 films
• First-principles thermodynamic screening approach to photo-catalytic water splitting with co-catalysts
• Electronic Structure of Lanthanide Scandates
• Semilocal exchange hole with an application to range-separation density functional
• Effect of pressure on the electronic and magnetic properties of CdV${}_2$O${}_4$: Density functional theory studies
• A DFT+U type functional derived to explicitly address the flat plane condition
• Metastable polymorphic phases in monolayer TaTe2
• Comparative ab initio study of the structural, electronic, magnetic, and dynamical properties of LiOsO${}_3$ and NaOsO${}_3$
• Electronic structure, magnetic properties, spin orientation, and doping effect in Mn${}_3$Si${}_2$Te${}_6$
• A comparative first-principles investigation on the defect chemistry of TiO${}_2$ anatase
• Exploring the structural , electronic and magnetic properties of cation ordered 3d-5d double perovskite Bi${}_2$FeReO${}_6$ and Bi${}_2$FeIrO${}_6$ thin-films from first-principles
• Understanding the lattice thermal conductivity of SrTiO3 from an ab initio perspective
• Enhanced metallic properties of SrRuO3 thin films via kinetically controlled pulsed laser epitaxy
• Range-separated meta-GGA functional designed for noncovalent interactions
• Interfacial Strain Effects on Lithium Diffusion Pathways in the Spinel Solid Electrolyte Li-Doped MgAl${}_2$O${}_4$
• Open-Circuit Voltage Deficit in Cu2ZnSnS4 Solar Cells by Interface Band Gap Narrowing
• Formation of Nickel-Platinum Silicides on a Silicon Substrate: Structure, Phase Stability, and Diffusion from Ab initio Computations
• Ab initio electronic density in solids by many-body plane-wave auxiliary-field quantum Monte Carlo calculations
• Crystal structure stability and electronic properties of layered nickelate La${}_4$Ni${}_3$O${}_{10}$
• Effective Coulomb interaction in actinides from linear response approach
• Band gap opening from displacive instabilities in layered covalent-organic frameworks ${}^{†}$
• Micro-Raman spectroscopy of ultrashort laser induced microexplosion sites in silicon
• Microscopic picture of paraelectric perovskites from structural prototypes
• Finite-temperature properties of antiferroelectric perovskite $\mathrm{PbZr}{\mathrm{O}}_3$ from deep learning interatomic potential
• Ferromagnetic Anomalous Hall Effect in Cr-doped Bi${}_2$Se${}_3$ Thin Films via Surface-State Engineering
• Fermiology of two-dimensional titanium carbide and nitride MXenes
• Signature of weakly coupled $f$ electrons and conduction electrons in magnetic Weyl semimetal candidates PrAlSi and SmAlSi
• Accelerating Cathode Material Discovery through Ab Initio Random Structure Searching
• Heavy Electron doping-induced antiferromagnetic phase as the parent for iron-oxypnictide superconductor LaFeAsO1-xHx
• Semimetallicity and Negative Differential Resistance from Hybrid Halide Perovskite Nanowires
• From first- to second-order phase transitions in hybrid improper ferroelectrics through entropy stabilisation
• Electron ptychography reveals a ferroelectricity dominated by anion displacements
• High-pressure characterization of multifunctional CrVO4
• Electronic properties of Cs-based halide perovskites: An ab-initio study
• Competing multipolar orders in a face-centered cubic lattice: Application to the osmium double perovskites
• Complex magnetism of B20-MnGe: from spin-spirals, hedgehogs to monopoles
• Phase diagram of Sr${}_{1-x}$Ba${}_x$MnO${}_3$ as a function of chemical doping, epitaxial strain and external pressure
• Tuning of altermagnetism by strain
• Elastic constants of the II-IV nitride semiconductors MgSiN${}_2$, MgGeN${}_2$ and MgSnN${}_2$
• Emergence of hidden phases of methylammonium lead-iodide (CH${}_3$NH${}_3$PbI${}_3$) upon compression
• Stability of charges in titanium compounds and charge transfer to oxygen in titanium dioxide
• Large in-plane negative piezoelectricity and giant nonlinear optical susceptibility in elementary ferroelectric monolayers
• Active learning of effective Hamiltonian for super-large-scale atomic structures
• Creation of crystal structure reproducing X-ray diffraction pattern without using database
• Quasi-non-local gradient-level exchange-correlation approximation for metals and alloys
• Sr-induced dipole scatter in BST: Insights from MD simulations using a transferable bond valence-based interatomic potential
• Thermally-induced crossover from 2D to 1D behavior in an array of atomic wires: silicon dangling-bond solitons in Si(553)-Au
• Bismuth iron garnet: ab initio study of electronic properties
• Coexistence of polar displacements and conduction in doped ferroelectrics: an ab initio comparative study
• Towards a Quantum Fluid Theory of Correlated Many-Fermion Systems from First Principles
• New interaction potentials for alkaline earth silicate and borate glasses
• Deep subwavelength thermal switch via resonant coupling in monolayer hexagonal boron nitride
• Comparison of coherent phonon generation by electronic and ionic Raman scattering in LaAlO${}_3$
• Electronic structure and photo absorption property of pseudo-cubic perovskites CH${}_3$NH${}_3$PbX${}_3$ (X=I, Br) including van der Waals interaction
• Accurate Kohn-Sham auxiliary system from the ground state density of solids
• Unravelling the role of Sm 4f electrons in the magnetism of SmFeO${}_3$
• Ultrafast Suppression of the Ferroelectric Instability in KTaO${}_3$
• Evidence of spin lattice coupling in MnTiO${}_3$: an x-ray diffraction study
• Weakly coupled alternating $S=1/2$ chains in the distorted honeycomb lattice compound Na${}_2$Cu${}_2$TeO${}_6$
• Database-driven High-Throughput Calculations and Machine Learning Models for Materials Design
• MAST-SEY: MAterial Simulation Toolkit for Secondary Electron Yield. A monte carlo approach to secondary electron emission based on complex dielectric functions
• 3D sub-nanoscale imaging of unit cell doubling due to octahedral tilting and cation modulation in strained perovskite thin films
• Data-driven Design of High Pressure Hydride Superconductors using DFT and Deep Learning
• Thermoelectric transport of GaAs, InP, and PbTe: Hybrid functional with $k\cdot p$ interpolation versus scissor-corrected generalized gradient approximation
• Nanoscale Bandgap Tuning across an Inhomogeneous Ferroelectric Interface
• Enhanced thermoelectric performance in Ca substituted Sr3SnO
• Sondheimer oscillations as a probe of non-ohmic flow in type-II Weyl semimetal WP${}_2$
• Phonon Fingerprints of CsPb2Br5 Single Crystals
• First Principle Study of Magnetism and Magneto-structural Coupling in Gallium Ferrite
• Trimeron-phonon coupling in magnetite
• Structural determination and electronic properties of 4d perovskite SrPdO3
• Generalized Rashba Electron-Phonon Coupling and Superconductivity in Strontium Titanate
• Evidence of incoherent carriers associated with resonant impurity levels and their influence on superconductivity in the anomalous superconductor Pb${}_{1-x}$Tl${}_x$Te
• Control of hidden ground-state order in NdNiO${}_3$ superlattices
• Exploration of the spin-phonon coupling in the noncollinear antiferromagnetic antiperovskite Mn${}_3$NiN
• Three-dimensional Ising Ferrimagnetism of Cr-Fe-Cr trimers in FeCr2Te4
• Shubnikov-de Haas Oscillations and Nontrivial Topological State in a New Weyl Semimetal Candidate SmAlSi
• A minimal Tersoff potential for diamond silicon with improved descriptions of elastic and phonon transport properties
• The role of Coulomb correlation in charge density wave of CuTe
• On the microscopic mechanisms behind hyperferroelectricity
• First-Principles study of vibrational and non-collinear magnetic properties of the perovskite to post-perovskite pressure transition of NaMnF3
• Electronic structure of the high and low pressure polymorphs of MgSiN${}_2$
• Topotactic-hydrogen forms chains in $AB$O${}_2$ nickelate superconductors
• Uncertainty Quantification in First-Principles Predictions of Harmonic Vibrational Frequencies of Molecules and Molecular Complexes
• Effect of Site-disorder, Off-stoichiometry and Epitaxial Strain on the Optical Properties of Magnetoelectric Gallium Ferrite
• Highly responsive ground state of PbTaSe${}_2$: structural phase transition and evolution of superconductivity under pressure
• A new 2D auxetic CN2 nanostructure with high energy density and mechanical strength
• Effects of biaxial strain on the improper multiferroicity in h-LuFeO3 films
• Lattice dynamics and magnetic exchange interactions in GeCo2O4, a spinel with S = 1/2 pyrochlore lattice
• Dynamical correlations in single-layer CrI${}_3$
• Experimental and theoretical study of SbPO4 under compression
• Anisotropic phonon-mediated electronic transport in chiral Weyl semimetals
• Phonon Hall effect with first-principles calculations
• Stress and heat flux via automatic differentiation
• How the aggregation of oxygen vacancies in rutile based TiO${}_{2-\delta }$ phases causes memristive behavior
• Magnetically induced phonon splitting in ACr${}_2$O${}_4$ spinels from first principles
• First-Principles Study on NaxTiO2 with Trigonal Bipyramid Structures: An Insight into Sodium-Ion Battery Anode Application
• Coulomb exchange functional with generalized gradient approximation for self-consistent Skyrme Hartree-Fock calculations
• Observation of Dirac state in half-Heusler material YPtBi
• Strain Engineering of Spin and Rashba properties in Group-III Monochalcogenide MX (M=Ga, In and X=S, Se, Te) Monolayer
• Pressure-Driven 5$f$ Localized-Itinerant Transition and Valence Fluctuation in Californium
• Uniaxial strain control of bulk ferromagnetism in rare-earth titanates
• Alloying strategy for two-dimensional GaN optical emitters
• Structurally driven asymmetric miscibility in the phase diagram of W-Ti
• Atomic Ordering in Cubic Bismuth Telluride Alloy Phases at High Pressure
• Tunable induced magnetic moment and in-plane conductance of graphene in Ni/graphene/Ni nano-spin-valve-like structure: a first principles study
• Interstitial oxygen order and its competition with superconductivity in La${}_2$PrNi${}_2$O${}_{7+\delta }$
• Magnetic, electronic and transport properties of high-pressure-synthesized chiralmagnets Mn${}_{1-x}$Rh${}_x$Ge (B20)
• Appraisal of the realistic accuracy of Molecular dynamics of high pressure hydrogen
• Prediction of orbital selective Mott phases and block magnetic states in the quasi-one-dimensional iron chain Ce${}_2$O${}_2$FeSe${}_2$ under hole and electron doping
• Tuning two-dimensional electron (hole) gases at LaInO${}_3$/BaSnO${}_3$ interfaces: Impact of polar distortions, termination, and thickness
• Shell DFT-1/2 method towards engineering accuracy for semiconductors: GGA versus LDA
• Structural, Electronic and Magnetic Properties of Bulk and Epitaxial LaCoO${}_3$ through Diffusion Monte Carlo
• Implementation of self-consistent MGGA functionals in augmented plane wave based methods
• Multiband electronic characterization of the complex intermetallic cage system Y${}_{1-x}$Gd${}_x$Co${}_2$Zn${}_{20}$
• Theoretical evidence of spin-orbital-entangled $J_{\mathbf{eff}}$=1/2 state in the 3$d$ transition metal oxide CuAl${}_2$O${}_4$
• Tight-Binding Bandstructure of $\beta -$ and $\alpha -$ phase Ga${}_2$O${}_3$ and Al${}_2$O${}_3$
• Giant Thermal Enhancement of the Electric Polarization in Ferrimagnetic BiFe${}_{1-x}$Co${}_x$O${}_3$ Solid Solutions Near Room Temperature
• Hydrogen diffusion in the lower mantle revealed by machine learning potentials
• First principles study on the thermoelectric performance of CaAl${}_2$Si${}_2$-type Zintl phase compounds
• Strongly enhanced Rashba splittings in oxide heterostructure: a tantalite monolayer on BaHfO${}_3$
• Fermi surface evolution of Na-doped PbTe studied through density functional theory calculations and Shubnikov-de Haas measurements
• Machine Learning for compositional disorder: A Comparison Between Different Descriptors and Machine Learning Frameworks
• Polaronic Optical Transitions in Hematite ($\alpha -F{e}_2{O}_3$) Revealed by First-Principles Electron-Phonon Coupling
• Collinear Rashba-Edelstein effect in non-magnetic chiral materials
• The cause of extremely long-lasting room-temperature persistent photoconductivity in SrTiO${}_3$ and related materials
• Resolving diverse oxygen transport pathways across Sr-doped lanthanum ferrite and metal-perovskite heterostructures
• Tunable photostriction of halide perovskites through energy dependent photoexcitation
• Theory of high pressure hydrogen, made simple
• Dependence of band gaps in d-electron perovskite oxides on magnetism
• Ferromagnetic kinetic exchange interaction in magnetic insulators
• Enhancing ReaxFF for Molecular Dynamics Simulations of Lithium-Ion Batteries: An interactive reparameterization protocol
• Materials property prediction using symmetry-labeled graphs as atomic-position independent descriptors
• Rare-earth-free ferrimagnetic Mn4N sub-20 nm thin films as high-temperature spintronic material
• First-Principles Study on Material Properties and Stability of Inorganic Halide Perovskite Solid Solutions CsPb(I${}_{1-x}$Br${}_x$)${}_3$ towards High Performance Perovskite Solar Cells
• vdW-DF-ahcx: a range-separated van der Waals density functional hybrid
• Anisotropic-cyclicgraphene: A new two-dimensional semiconducting carbon allotrope
• Observation of helimagnetism in the candidate ferroelectric CrI${}_2$
• Hartree potential dependent exchange functional
• Unraveling the effects of inter-site Hubbard interactions in spinel Li-ion cathode materials
• Understanding the flat thermal conductivity of La2Zr2O7 at ultrahigh temperatures
• First-principles calculations of $LiNb{O}_3$ optical properties: from far-infrared to ultraviolet
• Signatures of topotactic hydrogen in nickelate superconductors
• Machine-Learned Atomic Cluster Expansion Potentials for Fast and Quantum-Accurate Thermal Simulations of Wurtzite AlN
• First principles study of the surface of silica and sodium silicate glasses
• Band offsets at the crystalline/amorphous silicon interface from first-principles
• Superconductivity in a layered cobalt oxychalcogenide Na${}_2$CoSe${}_2$O with a triangular lattice
• First-principles study of lattice dynamical properties of the room-temperature $P{2}_1/n$ and ground-state $P{2}_1/c$ phases of WO${}_3$
• Exploring PtSO${}_4$ and PdSO${}_4$ phases: an evolutionary algorithm based investigation
• Effect of nonhydrostatic pressure on the superconducting kagome metal CsV${}_3$Sb${}_5$
• Density Functional Theory Meta-GGA+U Study of Water Incorporation in the Metal Organic Framework Material Cu-BTC
• Orbital ordering in the layered perovskite material CsVF${}_4$
• Z3 Charge Density Wave of Silicon Atomic Chains on a Vicinal Silicon Surface
• Anomalous screening of an electrostatic field at the surface of niobium nitride
• Prediction of a novel monoclinic carbon allotrope
• Adsorption and Intermolecular Interaction of Cobalt Phthalocyanine on CoO(111) Ultrathin Films: An STM and DFT Study
• Molecular potentials for 2D molybdenum disulphide: transferability and performance
• Faster Exact Exchange in Periodic Systems using Single-precision Arithmetic
• Improvement of functionals in density functional theory by the inverse Kohn--Sham method and density functional perturbation theory
• Potential Skyrmion Host Fe(IO3)3: Connecting Stereo-active Lone-Pair Electron Effects to the Dzyaloshinskii-Moriya Interaction
• Absence of proton tunneling during the hydrogen bond symmetrization in $\delta$-AlOOH
• A first-principles study of structural and elastic properties of bulk SrRuO${}_3$
• Strong electron-phonon coupling and carrier self-trapping in Sb${}_2$S${}_3$
• Anisotropic linear and nonlinear charge-spin conversion in topological semimetal SrIrO3
• Screening Mixed-Metal Sn${}_2$M(III)Ch${}_2$X${}_3$ Chalcohalides for Photovoltaic Applications
• Probing the interlayer coupling in 2$H$-NbS${}_2$ via soft x-ray angle-resolved photoemission spectroscopy
• On-site and inter-site Hubbard corrections in magnetic monolayers: The case of FePS${}_3$ and CrI${}_3$
• Electronically phase separated nano-network in antiferromagnetic insulating LaMnO3/PrMnO3/CaMnO3 tricolor superlattice
• Zero-point lattice expansion and band gap renormalization: Grüneisen approach versus free energy minimization
• Termination-dependent Electronic and Magnetic Properties of Ultrathin SrRuO${}_3$ (111) Film on SrTiO${}_3$
• High-pressure phase behaviors of titanium dioxide revealed by a $\Delta$-learning potential
• Cation Order Control of Correlations in Double Perovskite Sr${}_2$VNbO${}_6$
• On the dynamical stability of copper-doped lead apatite
• Machine-learning correction to density-functional crystal structure optimization
• Spin-orbit coupling driven insulating state in hexagonal iridates Sr3MIrO6 (M = Sr, Na and Li)
• Dirac surface states, multiorbital dimerization and superconductivity in Nb- and Ta-based A15 compounds
• Single-atom catalysis in space: Computational exploration of Fischer Tropsch reactions in astrophysical environments
• Thermal conductivity of Li${}_3$PS${}_4$ solid electrolytes with ab initio accuracy
• Unusual composition dependence of transformation temperatures in Ti-Ta-X shape memory alloys
• Giant photoinduced lattice distortion in oxygen-vacancy ordered SrCoO2.5 thin films
• Compressive-strain induced enhancement of exchange interactions and short-range magnetic order in Sr${}_2$IrO${}_4$ investigated by Raman spectroscopy
• Unraveling the origins of conduction band valley degeneracies in Mg2Si-1xSnx thermoelectrics
• Valley Depolarization in Monolayer Transition-Metal Dichalcogenides with Zone-Corner Acoustic Phonons
• Application of Coulomb energy density functional for atomic nuclei: Case studies of local density approximation and generalized gradient approximation
• Domain walls and ferroelectric reversal in corundum derivatives
• Local polarization in oxygen-deficient LaMnO${}_3$ induced by charge localization in the Jahn-Teller distorted structure
• Charge/quadrupole fluctuations and gap anisotropy in BiS${}_2$-based superconductors
• Hybridization driving distortions and multiferroicity in rare-earth nickelates
• Pressure-induced hypercoordination of iodine and dimerization of I2O6H in strontium di-iodate hydrogen-iodate (Sr(IO3)2HIO3)
• Strained band edge characteristics from hybrid density functional theory and empirical pseudopotentials: GaAs, GaSb, InAs and InSb
• First-principles investigations of orthorhombic-cubic phase transition and its effect on thermoelectric properties in cobalt-based ternary alloys
• Kramer doublets, phonons, crystal-field excitations and their coupling in Nd2ZnIrO6
• Origin of nonlinear magnetoelectric response in rare-earth orthoferrite perovskite oxides
• Combined theoretical and experimental study of the electronic and optical property of Sb${}_2$WO${}_6$
• Revisiting the zero-temperature phase diagram of stoichiometric SrCoO3 with first-principles methods
• Bi2W2O9: a potentially antiferroelectric Aurivillius phase
• Suppression of lattice thermal conductivity by mass-conserving cation mutation in multi-component semiconductors
• Expansive Open Fermi Arcs and Connectivity Changes Induced by Infrared Phonons in ZrTe5
• Suppression of Antiferromagnetic Order by Strain in Honeycomb Cobaltate: Implication for Quantum Spin Liquid
• Critical mode and band-gap-controlled bipolar thermoelectric properties of SnSe
• Magnetic tuning of band topology evidenced by exotic quantum oscillations in the Dirac semimetal EuMnSb${}_2$
• Strain engineering a persistent spin helix with infinite spin lifetime
• Comparative study of semilocal density functionals on solids and surfaces
• Optimized methodology for the calculation of electrostriction from first-principles
• Highly Tunable Band Inversion in AB2X4 (A=Ge, Sn, Pb; B=As, Sb, Bi; X=Se, Te) Compounds
• Conversion of La${}_2$Ti${}_2$O${}_7$ to LaTiO${}_2$N via Ammonolysis: An ab-initio Investigation
• Alloying V in MnBi${}_2$Te${}_4$ for Robust Ferromagnetic Coupling and Quantum Anomalous Hall Effect
• ARPES/STM study of the surface terminations and 5$f$-electron character in URu${}_2$Si${}_2$
• Predicting Phonon-Induced Spin Decoherence from First Principles: Colossal Spin Renormalization in Condensed Matter
• Improper magnetic ferroelectricity of nearly pure electronic nature in cycloidal spiral CaMn${}_7$O${}_{12}$
• Pressure dependence of the band-gap energy in BiTeI
• Ultrahigh Energy Density Li-ion Batteries Based on Cathodes of 1D Metals with -Li-N-B-N- Repeating Units in alpha-LixBN2 (1<x<3)
• Antiferromagnetism of Double Molybdate LiFe(MoO${}_4$)${}_2$
• Pressure-induced creation and annihilation of Weyl points in Td- and 1T"-Mo0.5W0.5Te2
• Manipulating magnetism and transport properties of EuCd${}_2$P${}_2$ with a low carrier concentration
• Engineering ferroelectricity in monoclinic hafnia
• Application of Finite Strain Landau Theory To High Pressure Phase Transitions
• Topological phonon analysis of the 2D buckled honeycomb lattice: an application to real materials
• Vibrational Anharmonicity Assisted Phase Transitions in Perovskite Oxides under Terahertz Irradiation
• Mechanism of carrier doping induced magnetic phase transitions in two-dimensional materials
• Probing Elastic Isotropy in Entropy Stabilized Transition Metal Oxides: Experimental Estimation of Single Crystal Elastic Constants from Polycrystalline Materials
• Noncollinear DFT+$U$ and Hubbard parameters with fully-relativistic ultrasoft pseudopotentials
• Orbital Ordering in Fe${}_{1-x}$Mn${}_x$V${}_2$O${}_4$: A First Principles Study
• A complete description of the magnetic ground state in spinel vanadates
• Convert widespread paraelectric perovskite to ferroelectrics
• Pressure-induced insulator-metal transition in EuMnO3
• Altermagnetism in Two Dimensional Ca${}_2$RuO${}_4$ Perovskite
• Oxygen magnetic polarization, nodes in spin density, and zigzag spin order in oxides
• Giant optical oscillator strengths in perturbed hexagonal germanium
• Pressure-Driven Magneto-Topological Phase Transition in a magnetic Weyl semimetal
• Shock-driven amorphization and melt in Fe${}_2$O${}_3$
• Chemical bonding theories as guides for self-interaction corrected solutions: multiple local minima and symmetry breaking
• Current driven insulator-to-metal transition without Mott breakdown in Ca${}_2$RuO${}_4$
• Ultrafast quasiparticle dynamics in correlated semimetal Ca${}_3$Ru${}_2$O${}_7$
• Accelerating superconductor discovery through tempered deep learning of the electron-phonon spectral function
• Tuning electronic and optical properties of 2D polymeric C${}_{60}$ by stacking two layers
• TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods
• Room-Temperature Valence Transition in a Strain-Tuned Perovskite Oxide
• Controlling the cation distribution and electric polarization with epitaxial strain in Aurivillius-phase Bi${}_5$FeTi${}_3$O${}_{15}$
• The role of the interface in controlling the epitaxial relationship between orthorhombic ${\text{LaInO}}_{\text{3}}$ and cubic ${\text{BaSnO}}_{\text{3}}$
• High-throughput computational search for two-dimensional binary compounds: Energetic stability versus synthesizability of three-dimensional counterparts
• Data-driven and constrained optimization of semi-local exchange and non-local correlation functionals for materials and surface chemistry
• Structural instabilities of infinite-layer nickelates from first-principles simulations
• Edge Saturation effects on the magnetism and band gaps in multilayer graphene ribbons and flakes
• Melting of MgO studied using a multicanonical ensemble method combined with a first-principles calculation
• Superconductivity in SrTiO${}_3$: dielectric function method for non-parabolic bands
• Muon spin rotation and infrared spectroscopy study of $B{a}_{1-x}N{a}_{x}F{e}_{2}A{s}_2$
• Short-range order and local distortions in entropy stabilized oxides
• Thermal conductivity of MgO in giant planetary interior conditions predicted by deep potential
• Improved quasiparticle self-consistent electronic band structure and excitons in $\beta$-LiGaO${}_2$
• Hidden, one-dimensional, strongly nested, and almost half-filled Fermi surface in Ba${}_2$CuO${}_{3+y}$ superconductors
• Enabling visible-light absorption and p-type doping in In2O3 by adding Bi
• How good are recent density functionals for ground and excited states of one-electron systems?
• High Performance Ternary Alkali Nitrides for Renewable Energy Applications
• Pressure-induced superconductivity in the giant Rashba system BiTeI
• Strain-tunable metamagnetic critical endpoint in Mott insulating rare-earth titanates
• Ab initio quasi-harmonic thermoelasticity of molybdenum at high temperature and pressure
• Monolayer C${}_{60}$ networks: A first-principles perspective
• High temperature superconducting phase of HBr under pressure predicted by first-principles calculations
• Direct observation of discommensurate charge density wave modulation in the quasi-1D Weyl semimetal candidate NbTe${}_4$
• Metal halide thermoelectrics: prediction of high-performance CsCu2I3
• Leading correction to the local density approximation for exchange in large-$Z$ atoms
• Finite-size effects on the ferroelectricity in rhombohedral HfO${}_2$
• Maximally localized Wannier functions within the (L)APW+LO method
• Theoretical Analysis on the Stability of 1-Pyrenebutanoic Acid Succinimidyl Ester Adsorbed on Graphene
• Band lineup at hexagonal Si${}_x$Ge${}_{1-x}$/Si${}_y$Ge${}_{1-y}$ alloy interfaces
• Orbiton-Phonon coupling in Ir5+(5d4) double perovskite Ba2YIrO6
• Fermi Liquid Theory Sheds Light on "Hot" EHL in 1L-MoS${}_2$
• Interplay of magnetism and dimerization in pressurized Kitaev material $\beta$-Li${}_2$IrO${}_3$
• Theoretical study of ternary silver fluorides AgMF4 (M = Co, Ni, Cu) formation at pressures up to 20 GPa
• Pressure effect on the topologically nontrivial electronic state and transport of lutecium monobismuthide
• Magnon-magnon interaction in monolayer MnBi${}_2$Te${}_4$
• First-principles prediction of Structural Stability and Thermoelectric Properties of SrGaSnH
• Atomic and electronic structure of cesium lead triiodide surfaces
• Effect of strain and doping on the polar metal phase in LiOsO${}_3$
• Electronic properties of the FeSe/STO interface from first-principle calculations
• Intra-chain collinear magnetism and inter-chain magnetic phases in Cr3As3-K-based materials
• Observation of a Hidden Hole-Like Band Approaching the Fermi Level in K-Doped Iron Selenide Superconductor
• On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy
• Na-Au intermetallic compounds formed under high pressure at room temperature
• Growth, electrical, structural, and magnetic properties of half-Heusler CoTi${}_{1-x}$Fe${}_x$Sb
• From latent ferroelectricity to hyperferroelectricity in alkali lead halide perovskites
• Giant Grüneisen parameter in a strain-tuned superconducting quantum paraelectric: A consequence of the vanishing ferroelectric phonon energy
• Excitonic Insulator to Superconductor Phase Transition in Ultra-Compressed Helium
• Superconductivity with a Violation of Pauli Limit and Evidences for Multigap in $\eta$-Carbide type Ti${}_4$Ir${}_2$O
• Exploring Intrinsic and Extrinsic $p$-type Dopability of Atomically Thin $\beta$-TeO${}_2$ from First Principles
• Toward an accurate equation of state and B1-B2 phase boundary for magnesium oxide to TPa pressures and eV temperatures
• Soft mode anisotropy in negative thermal expansion material ReO${}_3$
• Anomalous random correlations of force constants on the lattice dynamical properties of disordered Au-Fe alloys
• Precise Radiative Lifetimes in Bulk Crystals from First Principles: The Case of Wurtzite GaN
• Local Metallic and Structural Properties of the Strongly Correlated Metal LaNiO${}_3$ using ${}^8$Li $\beta$-NMR
• New ZrB${}_2$ polymorphs: First-principles calculations
• Nature of the Magnetic Interactions in Sr${}_3$NiIrO${}_6$
• Spin-density wave and superconductivity in La${}_4$Ni${}_3$O${}_{10}$ under ambient pressure
• The formation of the positive, fixed charge at c-Si(111)/a-Si${}_3$N${}_{3.5}$:H interfaces
• Optical Absorption and Energy Loss Spectroscopy of Single-Walled Carbon Nanotubes
• Cubic silicon carbide under tensile pressure: Spinodal instability
• Giant asymmetric proximity-induced spin-orbit coupling in twisted graphene/SnTe heterostructure
• Atomic Scale Measurement of Polar Entropy
• Strong coupling between a topological insulator and a III-V heterostructure at terahertz frequency
• Pattern Formation by Electric-field Quench in Mott Crystal
• Surface activation by electron scavenger metal nanorod adsorption on TiH2, TiC, TiN, and Ti2O3
• First principles study of stability of MXenes under electron beam
• Off-stoichiometric effect on magnetic and electron transport properties of Fe${}_2$VAl${}_{1.35}$ in respect to Ni${}_2$VAl; Comparative study
• Contrasting Ferromagnetism in Pyrite FeS${}_2$ Induced by Chemical Doping versus Electrostatic Gating
• Optical spectra of 2D monolayers from time-dependent density functional theory
• Ground-state properties of the narrowest zigzag graphene nanoribbon from quantum Monte Carlo and comparison with density functional theory
• Significant four-phonon scattering and its heat transfer implications in crystalline Ge${}_2$Sb${}_2$Te${}_5$
• Disorder driven crossover between anomalous Hall regimes in Fe${}_3$GaTe${}_2$
• LO-mode phonon of KCl and NaCl at 300 K by inelastic X ray scattering measurements and first principles calculations
• Anharmonicity of the antiferrodistortive soft mode in barium zirconate BaZrO${}_3$
• Topological phase transitions in perovskite superlattices driven by temperature, electric field, and doping
• Elastic properties assessment in the multiferroic BiFeO3 by pump and probe method
• Low-pressure phase diagram of crystalline benzene from quantum Monte Carlo
• Stress effects on vibrational spectra of a cubic hybrid perovskite: A probe of local strain
• Multiferroic Bi${}_2$NiMnO${}_6$ Thin Films: A Computational Prediction
• All-electron many-body approach to resonant inelastic x-ray scattering
• Quantum hybridization negative differential resistance from non-toxic halide perovskite nanowire heterojunctions and its strain control
• $\beta$-As${}_2$Te${}_3$: Pressure-Induced 3D Dirac Semi-Metal
• Pressure-induced Insulator to Metal Transition of Mixed Valence Compound Ce(O,F)SbS${}_2$
• Prediction of low energy phase transition in metal doped MoTe${}_2$ from first principle calculations
• Ab initio calculations of spin-nonconserving exciton-phonon scattering in monolayer transition metal dichalcogenides
• Emergence of competing magnetic interactions induced by Ge doping in the semiconductor FeGa3
• Impact of Zr substitution on the electronic structure of ferroelectric hafnia
• Hole-doped cobalt-based Heusler phases as prospective high-performance high-temperature thermoelectrics
• PY-Nodes: An ab-initio python code for searching nodes in a material using Nelder-Mead's simplex approach
• Surface reconstruction of tetragonal methylammonium lead triiodide
• Diffuson-Dominated Thermal Transport Crossover from Ordered to Liquid-like Cu${}_3$BiS${}_3$:The Negligible Role of Ion Hopping
• Accurate ab initio modeling of solid solution strengthening in high entropy alloys
• Collapse of CuO Double Chains and Suppression of Superconductivity in High-Pressure Phase of YBa${}_2$Cu${}_4$O${}_8$
• Defect trapping and phase separation in chemically doped bulk AgF2
• Crucial role of vibrational entropy in the Si(111)-7$\times$7 surface structure stability
• First-principles characterization of the magnetic properties of Cu${}_2$(OH)${}_3$Br
• Closing in on possible scenarios for infinite-layer nickelates: comparison of dynamical mean-field theory with angular-resolved photoemission spectroscopy
• Uniaxial Néel Vector Control in Perovskite Oxide Thin Films by Anisotropic Strain Engineering
• Giant Rashba spin splitting in strained KTaO3 ultrathin films for circular photogalvanic currents
• Inducing Spontaneous Electric Polarizations in Double Perovskite Iodide Superlattices for New Ferroelectric Photovoltaic Materials
• Ab initio thermodynamic properties of Iridium: A high-pressure and high-temperature study
• First principles soft mode lattice dynamics of PbZr${}_{0.5}$Ti${}_{0.5}$O${}_3$ and shortcomings of the virtual crystal approximation
• Unusual ferromagnetic band evolution and high Curie temperature in monolayer 1T-CrTe2 on bilayer graphene
• Improving the Optical and Thermoelectric Properties of Cs2InAgCl6 with Substitutional Doping: A DFT Insight
• Calculated phonon modes, infrared and Raman spectra in orthorhombic $\alpha$-MoO${}_3$ and monolayer MoO${}_3$
• Charge disproportionation and Hund's insulating behavior in a five-orbital Hubbard model applicable to $d^4$ perovskites
• In-poor IGZO: superior resilience to hydrogen in forming gas anneal and PBTI
• Lattice dynamics effects on the magnetocrystalline anisotropy energy: application to MnBi
• The Onset of Phase Separation in the Double Perovskite Oxide La${}_2$MnNiO${}_6$
• Evidence for large Rashba splitting in PtPb4 from Angle-Resolved Photoemission Spectroscopy
• Multipolar magnetism in $5d^2$ vacancy-ordered halide double perovskites
• Investigation of structural and elastic properties of monoclinic Ba${}_2$P${}_7$X (X $=$ Cl, Br, I) Zintl Salts compounds
• Microscopic, first-principles model of strain-induced interaction in concentrated size-mismatched alloys
• Electronic and magnetic properties of the topological semimetal SmMg${}_2$Bi${}_2$
• Uncertainty of DFT calculated mechanical and structural properties of solids due to incompatibility of pseudopotentials and exchange-correlation functionals
• Shallow impurity band in ZrNiSn
• First-principles study of dielectric properties of ferroelectric perovskite oxides with on-site and inter-site Hubbard interactions
• Origin of the orbital polarization of Co${}^{2+}$ in La${}_2$CoTiO${}_6$ and (LaCoO${}_3$)${}_1$+(LaTiO${}_3$)${}_1$ : a DFT+$U$ and DMFT study
• DFT based study on structural stability and transport properties of Sr3AsN: A potential thermoelectric material
• Electronic structure and polaronic charge distributions of Fe vacancy clusters in Fe${}_{1-x}$O
• Origin of the electron disproportionation in the metallic sodium cobaltates
• Pressure induced collapse of magnetic order in jarosite
• Pseudoelasticity of SrNi${}_2$P${}_2$ micropillar via Double Lattice Collapse and Expansion
• Angular dependence of Hall effect and magnetoresistance in SrRuO${}_3$-SrIrO${}_3$ heterostructures
• MN4 Embedded Graphene Layers: Tunable Decay Rate of RKKY Interaction
• Thermal transport and thermoelectric properties of transition metal dichalcogenides Mo$X_2$ from first-principles calculation
• Parallel Exploration of the Optoelectronic Properties of (Sb,Bi)(S,Se)(Br,I) Chalcohalides
• First-principles Hubbard parameters with automated and reproducible workflows
• Intertwined charge and spin instability of La${}_3$Ni${}_2$O${}_7$
• Shaping terahertz waves using anisotropic shear modes in a van der Waals mineral
• Adaptive energy reference for machine-learning models of the electronic density of states
• Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods
• Machine learning for accuracy in density functional approximations
• Magnetostriction-Driven Muon Localization in an Antiferromagnetic Oxide
• Octahedral distortions in SrNbO${}_3$: Unraveling the structure-property relation
• Theoretical antiferromagnetism of ordered face-centered cubic Cr-Ni alloys
• Phonon-limited carrier mobilities and Hall factors in 4H-SiC from first principles
• Pressure-induced ideal Weyl semimetal state in the layered antiferromagnet EuCd2As2
• Structural origins of the infamous "Low Temperature Orthorhombic" to "Low Temperature Tetragonal" phase transition in high-Tc cuprates
• Electronic Structure and Magnetism of the Triple-layered Ruthenate Sr${}_4$Ru${}_3$O${}_{10}$
• The Tin Pest Problem as a Test of Density Functionals Using High-Throughput Calculations
• Effect of oxygen adsorption and oxidation on the strain state of Pd nanocrystals
• Effect of Bi-substitution on Structural Stability and Improved Thermoelectric Performance of p-type Half-Heusler TaSbRu: A First-principles Study
• Exchange-correlation potentials for multi-orbital quantum dots subject to generic density-density interactions and Hund's rule coupling
• The complex non-collinear magnetic orderings in Ba2YOsO6: A new approach to tuning spin-lattice interactions and controlling magnetic orderings in frustrated complex oxides
• First-principles study of LaOPbBiS${}_3$ and its analogous compounds as thermoelectric materials
• High-pressure CaF2 revisited: a new high-temperature phase and the role of phonons in the search for superionic conductivity
• AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids
• Strain-driven sign interchange of surface two-dimensional electron and hole gases in KTaO3 thin film
• Four-spin ring interaction as a source of unconventional magnetic orders in orthorhombic perovskite manganites
• Universal metastability of the low-spin state in Co${}^{2+}$ systems: non-Mott type pressure-induced spin-state transition in CoCl${}_2$
• A new look at the temperature-dependent properties of the antiferroelectric model PbZrO3: an effective Hamiltonian study
• Accurate thermochemistry of covalent and ionic solids from spin-component-scaled MP2
• First principles prediction of the solar cell efficiency of chalcopyrite materials AgMX2 (M=In,Al; X=S, Se,Te)
• First-principles study on the electrical resistivity in zirconium dichalcogenides with multi-valley bands: mode-resolved analysis of electron-phonon scattering
• Self-consistent evaluation of effective Coulomb interaction of V atom and its importance to understand the comparative electronic behaviour of vanadium spinels
• Effects of self-consistent extended Hubbard interactions and spin-orbit couplings on energy bands of semiconductors and topological insulators
• An ab initio study of structural, elastic and electronic properties of hexagonal MAuGe (M = Lu, Sc) compounds
• Octahedral coupling in (111)- and (001)-oriented La${}_{2/3}$Sr${}_{1/3}$MnO${}_3$/SrTiO${}_3$ heterostructures
• Effective low energy Hamiltonians and unconventional Landau level spectrum of monolayer C${}_3$N
• Ambient-pressure 151-K superconductivity in HgBa2Ca2Cu3O8+δ via pressure quench
• Tuning interchain ferromagnetic instability in A2Cr3As3 ternary arsenides by chemical pressure and uniaxial strain
• Kagome KMn${}_3$Sb${}_5$ metal: Magnetism, lattice dynamics, and anomalous Hall conductivity
• Superconductivity induced by structural reorganization in the electron-doped cuprate Nd${}_{2-x}$Ce${}_x$CuO${}_4$
• Energetic, structural and electronic features of Sn-, Ga-, O-based defect complexes in cubic In2O3
• Fingerprints of optical absorption in the perovskite LaInO${}_3$: Insight from many-body theory and experiment
• Ab initio study of band gap properties in novel metastable BC8/ST12 Si${}_x$Ge${}_{1-x}$ alloys
• Lattice dynamics in FeSe via inelastic x-ray scattering and first-principles calculations
• Accelerated Discovery of Crystalline Materials with Record Ultralow Lattice Thermal Conductivity via a Universal Descriptor
• Validation of density functionals for transition metals and intermetallics using data from quantitative electron diffraction
• Two-component electronic phase separation in the doped Mott insulator Y${}_{1-x}$Ca${}_x$TiO${}_3$
• The tilted-plane structure of the energy of finite quantum systems
• Effects of the antiferrodistortive instability on the structural behavior of BaZrO${}_3$ by atomistic simulations
• Theoretical study of the crystal structure of the bilayer nickel oxychloride Sr${}_3$Ni${}_2$O${}_5$Cl${}_2$ and analysis of possible unconventional superconductivity
• Atomic-scale 3D imaging of individual dopant atoms in a complex oxide
• Coupled structural distortions, domains, and control of phase competition in polar SmBaMn${}_2$O${}_6$
• Temperature dependence of (111) and (110) ceria surface energy
• Electric field control of phonon angular momentum in perovskite BaTiO${}_3$
• Anionic nickel and nitrogen effects in the chiral antiferromagnetic antiperovskite Mn${}_3$NiN
• Influence of ferroelastic domain walls on thermal conductivity
• Energy-lowering symmetry breaking creates a flat-band insulator in paramagnetic Nb3Cl8
• Active orbital degree of freedom and potential spin-orbit-entangled moments in Kitaev magnet candidate BaCo${}_2$(AsO${}_4$)${}_2$
• An ab-initio study of topological and transport properties of YAuPb
• Charge doping to flat AgF2 monolayers in a chemical capacitor setup
• Spin-lattice and electron-phonon coupling in 3$d$/5$d$ hybrid Sr${}_3$NiIrO${}_6$
• Protective Coating Interfaces for perovskite Solar Cell Materials: A first Principles Study
• Pressure Effect on Band Inversion in AECd2As2
• Free-electron effects on optical absorption of hybrid perovskite CH${}_3$NH${}_3$PbI${}_3$ from first principles
• Structural study and evaluation of thermoelectric properties of single-phase isocubanite (CuFe2S3) synthesized via an ultra-fast efficient microwave radiation technique
• Predicting phase transitions in PbTiO${}_3$ using zentropy through quasiharmonic phonon calculations
• Mg${}_2$Si and Ca${}_2$Si semiconductors for photovoltaic applications: Calculations based on density-functional theory and the Bethe-Salpeter equation
• Hydrogen diffusion in garnet: insights from atomistic simulations
• Anisotropic antiferromagnetic order in spin-orbit coupled trigonal lattice Ca2Sr2IrO6
• Charge ordering mechanism in silver fluoride AgF${}_2$
• Functionalized carbophenes as high-capacity versatile gas adsorbents: An ab initio study
• Calculation of screened Coulomb interaction parameters for the charge-disproportionated insulator CaFeO${}_3$
• Limitations of unconstrained LSDA+$U$ calculations in predicting the electronic and magnetic ground state of a geometrically frustrated ZnV${}_2$O${}_4$ compound
• Coupled magnetic and structural phase transitions in the antiferromagnetic polar metal Pb2CoOsO6 under pressure
• Spin-Current Control by Induced Electric-Polarization Reversal in Ni/hBN/Ni: A Cross-Correlation Material
• First-principles study of the relaxor ferroelectricity of Ba(Zr,Ti)O${}_3$
• Exploring the possibility of enhancing the figure-of-merit ( $>$ 2) of Na${}_{0.74}$CoO${}_2$: A combined experimental and theoretical study
• A fully ab initio approach to inelastic atom-surface scattering
• Density matrix approach to the orbital ordering in the spinel vanadates: A case study
• Valence band splitting in bulk dilute bismides
• Determination of acoustic phonon anharmonicities via second-order Raman scattering in CuI
• Navigating the Ti-C-O and Al-C-O ternary systems through theory-driven discovery
• Dynamic control of octahedral rotation in perovskites by defect engineering
• Superfluidity meets the solid-state: frictionless mass-transport through a (5,5) carbon-nanotube
• Synthesis, structure and electric conductivity of higher hydrides of ytterbium at high pressure
• Superconductivity in Substitutional Ga-Hyperdoped Ge Epitaxial Thin Films
• First-principles Landau-like potential for BiFeO${}_3$ and related materials
• Beryllium Polyhydride Be4H8(H2)2 Synthesized at HP/HT
• DiSPy: Implementation of Distortion Symmetry for the Nudged Elastic Band Method
• Manipulation of spin orientation via ferroelectric switching in Fe-doped Bi2WO6 from first principles
• Bond formation insights into the Diels-Alder reaction: A bond perception and self-interaction perspective
• Physics-guided descriptors for prediction of structural polymorphs
• Surface- and strain-tuning of the optical dielectric function in epitaxially grown CaMnO3
• Flash annealing-engineered wafer-scale relaxor antiferroelectrics for enhanced energy storage performance
• Low-energy Properties of Electrons and Holes in CuFeS${}_2$
• Anisotropic Rashba coupling to polar modes in KTaO3
• Optoelectronic and thermoelectric properties of Ba3DN (D = Sb, Bi): A DFT investigation
• Origin of the Diagonal Double-Stripe Spin-Density-Wave and Potential Superconductivity in Bulk La${}_3$Ni${}_2$O${}_7$ at Ambient Pressure
• Ferroelectric Switching Pathways and Domain Structure of SrBi${}_2$(Ta,Nb)${}_2$O${}_9$ from First Principles
• Gigantic work function in layered AgF2
• Interlayer and intralayer excitons in AlN/WS${}_2$ heterostructure
• Mn(Pt${}_{1-x}$Pd${}_x$)${}_5$P: Isovalent Tuning of Mn Sublattice Magnetic Order
• Oxygen Vacancy Induced Structural Distortions in Black Titania -- A Unique Approach using Soft X-Ray EXAFS at the O K-Edge
• Competing Structures in (In,Ga)Se and (In,Ga)2Se3 Semiconductors
• Intertwined charge, spin, and pairing orders in doped iron ladders
• High throughput screening, crystal structure prediction, and carrier mobility calculations of organic molecular semiconductors as hole transport layer materials in perovskite solar cells
• Strong tuning of magnetism and electronic structure by spin orientation
• Polarization boost and ferroelectricity down to one unit cell in layered Carpy-Galy La${}_2$Ti${}_2$O${}_7$ thin films
• Exploring the energy landscape of aluminas through machine learning interatomic potential
• High pressure Ca-VI phase between 158-180 GPa: Stability, electronic structure and superconductivity
• Block antiferromagnetism and possible ferroelectricity in KFe${}_2$Se${}_2$
• Influence of tetragonal distortion on the magnetic and electronic properties of the Heusler compound Co2TiSn from first principles
• Electronic correlations effect on nontrivial topological fermions in CoSi
• Thermal transport evolution due to nanostructural transformations in Ga-doped indium-tin-oxide thin films
• Interface induced giant magnetoelectric coupling in multiferroic superlattices
• Piezoresistivity as a Fingerprint of Ferroaxial Transitions
• Optical line shapes of color centers in solids from classical autocorrelation functions
• Resolving the structure-energy dilemma at organic-inorganic interfaces: Adsorption of benzene, thiophene, and xenon over coinage metal surfaces
• Deriving approximate functionals with asymptotics
• Electronic and dynamical properties of cobalt monogermanide CoGe phases under pressure
• Impacts of Point Defects on Shallow Doping in Cubic Boron Arsenide: A First Principles Study
• Theoretical study on hot-carrier generation, transport and injection in TiN/TiO${}_2$ junction
• Uncertainty quantification in first-principles predictions of phonon properties and lattice thermal conductivity
• Polymorphism of two-dimensional antiferromagnets, AgF2 and CuF2
• Modeling glasses from first-principles using random structure sampling
• The electrochemical storage mechanism in oxy-hydroxyfluorinated anatase for sodium-ion batteries
• Design and theory of switchable linear magnetoelectricity by ferroelectricity in Type-I multiferroics
• Accurate Electron-phonon Interactions from Advanced Density Functional Theory
• Machine Learning Prediction of Charged Defect Formation Energies from Crystal Structures
• On-the-fly machine learning-augmented constrained AIMD to design new routes from glassy carbon to quenchable amorphous diamond with low pressure and temperature
• Exploring the wettability of liquid iron on refractory oxides with sessile drop technique and density-functional derived Hamaker constants
• Parametrization of the Tkatchenko-Scheffler dispersion correction scheme for popular exchange-correlation density functionals: effect on the description of liquid water
• Machine-learning potentials for structurally and chemically complex MAB phases: strain hardening and ripplocation-mediated plasticity
• Electronic origin of spin-phonon coupling effect in transition-metal perovskites
• Large two-dimensional electronic systems: Self-consistent energies and densities at low cost
• Magnetism and its coexistence with superconductivity in CaK(Fe${}_{0.949}$Ni${}_{0.051}$)${}_4$As${}_4$: muon spin rotation/relaxation studies
• Polarization doping ab initio verification of the concept charge conservation and nonlocality
• The Influence of Dimensionality on the Charge Density Wave Transition and Its Application on Mid-infrared Photodetection
• Noncentrosymmetric structural transitions in ultrashort ferroelectric AGaO${}_3$/A'GaO${}_3$ superlattices
• A Strategy to Identify Materials Exhibiting a Large Nonlinear Phononics Response: Tuning the Ultrafast Structural Response of LaAlO${}_3$ with Pressure
• Lattice dynamics across the ferroelastic phase transition in Ba2ZnTeO6: A Raman and first-principles study
• Broken translational and rotational symmetries in LiMn1.5Ni0.5O4 spinel
• Searching for low-workfunction phases in the Cs-Te system: the case of Cs2Te5
• Evolution of lattice, spin, and charge properties across the phase diagram of FeSe${}_{1-x}$S${}_x$
• Electronic structure, magnetic properties and pairing tendencies of the copper-based honeycomb lattice Na${}_2$Cu${}_2$TeO${}_6$
• Spin interactions and magnetic order in the iron oxychalcogenides BaFe2Q2O
• Dynamic stabilization of perovskites at elevated temperatures: A comparison between cubic BaFeO${}_{\text{3}}$ and vacancy-ordered monoclinic BaFeO${}_{\text{2.67}}$
• Magnetic and ferroelectric properties of Sr${}_{1-x}$Ba${}_x$MnO${}_3$ from first principles
• Generalized relation between electromechanical responses at fixed voltage and fixed electric field
• Kapitza stabilization of quantum critical order
• Light-induced translation symmetry breaking via nonlinear phononics
• All hourglass bosonic excitations in the 1651 magnetic space groups and 528 magnetic layer groups
• Investigating the effect of temperature dependent many-body interactions on bulk electronic structures and the robust nature of (001) surface states of SnTe
• Structure, strain, and control of ground state property in LaTiO${}_3$/LaAlO${}_3$ superlattice
• Pressure Dependence of Electronic, Vibrational and Optical Properties of wurtzite-Boron Nitride
• Epitaxially strained ultrathin LaNiO${}_3$/LaAlO${}_3$ and LaNiO${}_3$/SrTiO${}_3$ superlattices: a density functional theory + $U$ study
• An Atomically Tailored Chiral Magnet with Small Skyrmions at Room Temperature
• Structural Properties of Two-Dimensional Strontium Titanate: A First-Principles Investigation
• Chiral magnetism, lattice dynamics, and anomalous Hall conductivity in the novel V${}_3$AuN antiferromagnetic antiperovskite
• First-principles demonstration of Roman surface topological multiferroicity
• Magnetism of (LaCoO${}_3$)${}_n$+(LaTiO${}_3$)${}_n$ superlattices with $n=1,2$
• Momentum-dependent spin selection rule in photoemission with glide symmetry
• Flat-band hybridization between $f$ and $d$ states near the Fermi energy of SmCoIn${}_5$
• Critical behavior of the dimerized Si(001) surface: Continuous order-disorder phase transition in the two-dimensional Ising universality class
• Structural and electronic phenomena at oxyfluoride KTaO${}_3$/K$M$F${}_3$ ($M$ = Zn and Ni) superlattices: Rashba splitting and 2DEG
• Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals
• Electronic properties of Bi-doped GaAs(001) semiconductors
• Nonlinear optics driven magnetism reorientation in semiconductors
• Phase transitions of Fe${}_2$O${}_3$ under laser shock compression
• Origin of competing charge density waves in kagome metal ScV${}_6$Sn${}_6$
• Optical spectra of rare-earth nickelates
• Polar phonons and magnetic excitations in the antiferromagnet CoF${}_2$
• Nuclear quantum effects in structural and elastic properties of cubic silicon carbide
• Polytypic Quantum Wells in Si and Ge: Impact of 2D Hexagonal Inclusions on Electronic Band Structure
• Efficient dataset generation for machine learning perovskite alloys
• Orientation-dependent ferroelectricity of strained PbTiO${}_3$ films
• On the crystalline structure of orthorhombic SrRuO${}_3$: A benchmark study of DFT functionals
• Magnetic phase transition induced ferroelectric polarization in BaFeF4 with room temperature weak ferromagnetism
• Thermodynamic Theory of Linear Optical and Electro-Optic Properties of Ferroelectrics
• Identifying Split Vacancy Defects with Machine-Learned Foundation Models and Electrostatics
• Momentum-Resolved Fingerprint of Mottness in Layer-Dimerized Nb${}_3$Br${}_8$
• A neural-network-backed effective harmonic potential study of the ambient pressure phases of hafnia
• Soft-Chemical Synthesis, Structure Evolution, and Insulator-to-Metal Transition in a Prototypical Metal Oxide, λ-RhO${}_2$
• Linear magnetoresistance with a universal energy scale in a strong-coupling superconductor
• Memristive switching in the surface of a charge-density-wave topological semimetal
• Lead-free room-temperature ferroelectric thermal conductivity switch using anisotropies in thermal conductivities
• Magnetic properties of the quasi-one-dimensional S = 1 spin chain antiferromagnet BaNiTe2O7
• Pressure-induced transition from Jeff=1/2 to S=1/2 states in CuAl2O4
• High temperature ideal Weyl semimetal phase and Chern insulator phase in ferromagnetic BaEuNiOsO6 and its (111) (BaEuNiOsO6)/(BaTiO3)10 superlattice
• Ab initio study of noncentrosymmetric transition-metal monogermanide B20-RhGe synthesized at high temperature and pressure
• Divergent electrostriction at ferroelectric phase transitions: example of strain-induced ferroelectiricty in KTaO3
• Electrical and Thermal Conductivity of Earth's Iron-enriched Basal Magma Ocean
• Supercell formation in epitaxial rare-earth ditelluride thin films
• Dissipation of the excess energy of the adsorbate- thermalization via electron transfer
• Inverting the Kohn-Sham equations with physics-informed machine learning
• Noncentrosymmetric Triangular Magnet CaMnTeO${}_6$: Strong Quantum Fluctuations and Role of s0 vs. s2 Electronic States in Competing Exchange Interactions
• Oxygen tilt-driven polar super-orders in BiFeO3-based superlattices
• Superexchange interactions in AgMF4 (M = Co, Ni, Cu) polymorphs
• Lattice effects on the physical properties of half doped perovskite ruthenates
• Optimization of ionic configurations in battery materials by quantum annealing
• Hydrogen trapping at surface and subsurface vacancies of low-index surfaces of Pd
• First-principles study of structural disorder, site preference, chemical bonding and transport properties of Mg-doped tetrahedrite
• Revealing the Underlying Mechanisms of Stacking Order and Interlayer Magnetism in Bilayer CrBr${}_3$
• Ab initio superionic-liquid phase diagram of Fe1-xOx under Earth's inner core conditions
• Mott-Insulator Ca2RuO4 under a static external electric field
• High-throughput computational framework for lattice dynamics and thermal transport including high-order anharmonicity: an application to cubic and tetragonal inorganic compounds
• Investigating the Electromechanical Behavior of Unconventionally Ferroelectric $H{f}_{0.5}Z{r}_{0.5}{O}_2$-based Capacitors Through Operando Nanobeam X-ray Diffraction
• Enhanced Superconductivity and Electron Correlations in Intercalated ZrTe${}_3$
• The effect of Non-centrosymmetricity on optical and electronic properties of cubic BaHfO${}_3$ perovskite structure
• Stacking defects in GaP nanowires: Electronic structure and optical properties
• Strain-engineered high-temperature ferromagnetic Oxygen-substituted NaMnF3 from first principles
• Polar charge density wave in a superconductor with crystallographic chirality
• Lattice-distortion couplings in antiferroelectric perovskite $\mathrm{AgNb}{\mathrm{O}}_3$ and comparison with $\mathrm{PbZr}{\mathrm{O}}_3$
• SPARC: Simulation Package for Ab-initio Real-space Calculations
• Microscopic origin of pressure-induced isosymmetric transitions in fluoromanganate cryolites
• Accurate semiempirical analytical formulas for spontaneous polarization by crystallographic parameters of SrTiO3-BaTiO3 system by ab initio calculations
• Next-order correction to the Dirac exchange energy of the free electron gas in the thermodynamic limit and generalized gradient approximations
• Phase transitions and amorphization of M2AgF4 (M = Na, K, Rb) compounds at high pressure
• A Computational Assessment of the Efficacy of Halides as Shape-Directing Agents in Nanoparticle Growth
• Unexpected coexisting solid solutions in the quasi-binary Ag(II)F2/Cu(II)F2 phase diagram
• Accidental persistent spin textures in the proustite mineral family
• Spin excitations in the two-dimensional strongly coupled dimer system malachite
• Dominant two-dimensional electron-phonon interactions in the bulk Dirac semimetal Na3Bi
• First-principles study on luminescence properties of Eu-doped defect pyrochlore oxide KNbWO${}_6\cdot$H${}_2$O:Eu${}^{3+}$
• Evidence of phase stability, topological phonon and temperature-induced topological phase transition in rocksalt SnS and SnSe
• Absence of mixed valency for Pr in pristine and hole-doped PrNiO${}_2$
• Long Range Magnetic order stabilized by acceptors
• Effect of Off-Diagonal Elements in Wannier Hamiltonian on DFT+DMFT for low-symmetry material: Study of Li${}_2$MnO${}_3$
• Self-consistent DFT+$U$+$V$ study of oxygen vacancies in SrTiO${}_3$
• Strain dependence of the Bloch domain component in 180${}^{\circ }$ domains in bulk PbTiO${}_3$ from first-principles
• Molecular orbital polarization in Na2Ti2Sb2O: microscopic route to metal-metal transition without spontaneous symmetry breaking
• The Icosahedral (H${}_2{)}_{13}$ Supermolecule
• Efficient Treatment of Relativistic Effects with Periodic Density Functional Methods: Energies, Gradients, and Stress Tensors
• Phase engineering of MoS${}_2$ monolayers: A pathway to enhanced lithium-polysulfide battery performance
• Emergent phenomena at oxide interfaces studied with standing-wave photoelectron spectroscopy
• Electronic reconstruction and charge transfer in strained Sr${}_2$CoIrO${}_6$ double perovskite
• Ab initio based description of the unusual temperature increase of the electric field gradient at Ti sites in rutile TiO2
• The pseudoatomic orbital basis: electronic accuracy and soft-mode distortions in ABO${}_3$ perovskites
• Nitrogen and fluorine doped ZrO${}_2$: A promising $p$-$n$ junction for ultraviolet light-emitting diode
• Thermal Raman study of Li4Ti5O12 and discussion about the number of its characteristic bands
• Revisiting the symmetry and optical phonons of altermagnetic $\alpha$-MnTe
• Phonon structure of titanium under shear deformation along $\{10\bar{1}2\}$ twinning mode
• Mössbauer studies of spin- and charge-modulations in BaFe2(As1-xPx)2
• Rashba spin splitting based on trilayer graphene systems
• Implementation of the hybrid exchange-correlation functionals in the SIESTA code
• MC3D: The Materials Cloud computational database of experimentally known stoichiometric inorganics
• Intrinsic Layer-Dependent Surface Energy and Exfoliation Energy of van der Waals Materials
• Ultrafast polarization switching in BaTiO${}_3$ by photoactivation of its ferroelectric and central modes
• Approximations in first-principles volumetric thermal expansion determination
• Pressure induced electronic transitions in Samarium monochalcogenides
• Ideal Spin-Orbit-Free Dirac Semimetal and Diverse Topological Transitions in Pr${}_8$CoGa${}_3$ Family
• Cation interstitial diffusion in lead telluride and cadmium telluride studied by means of neural network potential based molecular dynamics simulations
• An alternative GPU acceleration for a pseudopotential plane-waves density functional theory code with applications to metallic systems
• Synthesis, Optical, and Magnetic Properties of Ba${}_2$Ni${}_3$F${}_{10}$ Nanowires
• Small electron polarons bound to interstitial tantalum defects in lithium tantalate
• The scaling properties of exchange and correlation holes of the valence shell of second row atoms
• Efficient first-principles approach to Gibbs free energy with thermal expansion
• Spin, atomic and inter-atomic orbital magnetism induced by 3d nanostructures deposited on transition metal surfaces
• Simulating optically-active spin defects with a quantum computer
• On the thermal expansion in MgSiN${}_2$
• Photogalvanic Shift Currents in BiFeO3 --LaFeO3 Superlattices
• Nonlinear Transport Signatures of Hidden Symmetry Breaking in a Weyl Altermagnet
• Thermodynamic properties of fcc lead: A scalar and fully relativistic first principle study
• Thermomechanical properties of zero thermal expansion materials from theory and experiments
• Predicting electronic screening for fast Koopmans spectral functional calculations
• Electronic structure study of vanadium spinels by using density functional theory and dynamical mean field theory
• Melting behavior of CaO at high temperature and pressure: a molecular dynamics study
• Automated Generation and Ensemble-Learned Matching of X-ray Absorption Spectra
• Spin-orbit entangled moments and magnetic exchange interactions in cobalt-based honeycomb magnets BaCo${}_2$($X$O${}_4$)${}_2$ ($X$ = P, As, Sb)
• Machine-Learning Potentials Predict Orientation- and Mode-Dependent Fracture in Refractory Diborides
• LCAO-TDDFT-$k$-$\omega$: Spectroscopy in the Optical Limit
• The physical and mechanical properties of hafnium orthosilicate: experiments and first-principles calculations
• Strongly Anharmonic Organic Cation Vibrations in Hybrid Lead Halide Perovskite CH3NH3PbI3 on Electronic Ground State
• Extraordinary thermoelectric performance of ABaX compared to Bi${}_2$Te${}_3$
• Domain walls in strontium titanate
• Dependency of XC functionals and role of 3s(2p) orbitals of Co(Si) as core/valence states on the vibrational and thermodynamic properties of CoSi
• Computational Prediction of Structural, Electronic, Optical Properties and Phase Stability of Double Perovskites K2SnX6 (X = I, Br, Cl)
• Chemical physics of superconductivity in layered yttrium carbide halides from first principles
• Ultimate In-plane Magnetoresistance Ratio of Graphene by Controlling the Gapped Dirac Cone through Pseudospin
• Band gap renormalization and indirect optical absorption in MgSiN${}_2$ at finite temperature
• Understanding the Seebeck coefficient of LaNiO3 compound in the temperature range 300-620 K
• Stability of hypothetical AgIICl2 polymorphs under high pressure, revisited : a computational study
• Novel First-Principles Insights into Graphene Fluorination
• Prediction of fundamental properties of Be-B-Ta based novel ternary compounds from first-principles calculations
• J = 0 nonmagnetic insulating state in K${}_2$Os$X_6$ (X = F, Cl and Br)
• Single-dislocation phonons: atomic-scale measurement and their thermal properties
• Photoinduced phase switching at a Mott insulator-to-metal transition
• Interplay of magnetism and band topology in Eu${}_{1-x}$Ca${}_x$Mg${}_2$Bi${}_2$ (x=0, 0.5) from first principles study
• Copula approach to exchange-correlation hole in many-electron systems with strong correlations
• Strain-induced heteronuclear charge disproportionation in EuMnO${}_3$
• Orbitally driven spin reorientation in Mn doped YBaCuFeO${}_5$
• Ab initio study of optical and bulk properties of cesium lead halide perovskite solid solutions
• Density-gradient-free variable in exchange-correlation functionals for detecting inhomogeneities in the electron density
• Energy-composition relations in Ni${}_3$(Al${}_{1-x}$X${}_x$) phases
• A unique two-dimensional silver(II) antiferromagnet Cu[Ag(SO4)2] and perspectives for its further modifications
• Polarization Charge around Impurities in Two-Dimensional Anisotropic Dirac Systems
• On-Top Density in the Nonlinear Metallic Screening and its Implication on the Exchange-Correlation Energy Functional
• Fidelity and variability in the interlayer electronic structure of the kagome superconductor CsV3Sb5
• Spectral Operator Representations
• Examining the Impact of Local Condition Violations on Energy Computations in DFT
• An unlikely route to low lattice thermal conductivity: small atoms in a simple layered structure
• High-entropy magnetism of murunskite
• Design and Predict Tetragonal van der Waals Layered Quantum Materials of MPd${}_5$I${}_2$ (M=Ga, In and 3$d$ Transition Metals)
• Flat-plane based double-counting free and parameter free many-body DFT+U
• Role of host/guest coupling in stabilizing the phases of the over-tolerant hybrid perovskite MHyPbX3
• Formation of Micrometer-Sized Textured Hexagonal Silicon Crystals via Nanoindentation
• The thermodynamics of CaSiO3 in Earth's lower mantle
• Unveiling the nature of electronic transitions in RbV${}_3$Sb${}_5$ with Avoided Level Crossing $\mu$SR
• How orbitals and oxidation states determine apparent topographies in scanning tunneling microscopy: the case of fluorine on silver surfaces
• Teaching oxidation states to neural networks
• Optical control of the crystal structure in the bilayer nickelate superconductor La3Ni2O7 via nonlinear phononics
• Charge Orders in Fully Intercalated Bilayer TaSe${}_2$: Dependence on Interlayer Stacking and Intercalation Sites
• Superconducting phase diagram of finite-layer nickelates Nd${}_{n+1}$Ni${}_n$O${}_{2n+2}$
• Triggered ferroelectricity in HfO${}_2$ from hybrid phonons and higher-order dynamical charges
• Exchange-Correlation Potentials and Energy Densities through Orbital Averaging and Aufbau Integration
• Towards Identifying the PL6 Center in SiC: From First-Principles Screening to Hyperfine Validation of Competing Defect Candidates
• Strain-Induced Modulation of Spin Splitting and Persistent Spin Textures in Low-Symmetry 2D Hybrid Perovskites: A case study of RP phase
• Variational first-principles approach to self-trapped polarons
• High pressure and temperature thermoelasticity of hcp osmium from ab initio quasi-harmonic theory
• Inducing ferromagnetism by structural engineering in a strongly spin-orbit coupled oxide
• Switchable Polarization in an A-site Deficient Perovskite through Vacancy and Cation Engineering
• High-pressure single-crystal X-ray diffraction study of ErVO4
• First-principles calculation of higher-order elastic constants from divided differences
• Identification of the high-pressure phases of alpha-SnWO4 combining x-ray diffraction and crystal structure prediction
• Noncollinear ferroelectric and screw-type antiferroelectric phases in a metal-free hybrid molecular crystal
• Superconductivity in Mo${}_4$Ga${}_{20}$As with Endohedral Gallium Clusters
• Local structure and its implications for the relaxor ferroelectric Cd${}_2$Nb${}_2$O${}_7$
• Converging tetrahedron method calculations for the nondissipative parts of spectral functions
• Emergent topological states via digital (001) oxide superlattices
• Detecting photoelectrons from spontaneously formed excitons
• Electronic structure and elastic properties of Cd${}_{16}$Se${}_{15}$Te solid state solution: first principles study
• Feeble Metallicity and Robust Semiconducting Regime in Structurally Sensitive Ba(Pb, Sn)O${}_3$ Alloys
• Magnetotransport Properties of Square-Net Compounds of NbSiSb and NbGeSb Single Crystals
• Superconductivity in the vicinity of ferromagnetism in oxygen free perovskite MgCNi3: An experimental and DFT (Density Functional Theory) study
• Realization of Epitaxial Thin Films of the Topological Crystalline Insulator Sr${}_3$SnO
• Magnetic phase diagram of the antiferromagnet U2Rh2Pb
• Antiferroelectricity in a family of pyroxene-like oxides with rich polymorphism
• ${}^{27}\text{Al }$ NMR chemical shift of $\text{Al}(\text{OH}{)}_4^{-}$ from first principles. Assessment of error cancellation in NMR chemical shift computations in chemically distinct reference and targeted systems
• First-principles investigation of the magnetoelectric properties of Ba${}_7$Mn${}_4$O${}_{15}$
• Refining hydrogen positions in α-FeOOH through combined neutron diffraction and computational techniques
• Effect of hydrostatic pressure and alloying on thermoelectric properties of van der Waals solid KMgSb: An \textit{ab-initio} study
• Coupling of magnetism and transport properties to the lattice degrees of freedom in NdBaCo${}_2$O${}_{5+\delta }$ ($\delta \sim 0.65$)
• Theoretical study of phase transitions in Sb2S3, Bi2S3 and Sb2Se3 under compression
• Anisotropic terahertz optostriction in group-IV monochalcogenide compounds
• Exploring low lattice thermal conductivity materials using chemical bonding principles
• Synchrotron x-ray diffraction and DFT study of non-centrosymmetric EuRhGe3 under high pressure
• Prediction of NMR Parameters and geometry in 133Cs-containing compounds using Density Functional Theory
• Search for thermodynamically stable ambient-pressure superconducting hydrides in GNoME database
• Predicting band gaps and band-edge positions of oxide perovskites using DFT and machine learning
• Elastic and magnetoelastic properties of TbMnO3 single crystal by nanosecond time resolved acoustics and first-principles calculations
• Mechanical, optoelectronic and thermoelectric properties of half-Heusler p-type semiconductor BaAgP: A DFT investigation
• Pressure-Induced Mechanical Instabilities in Cubic SiC: Structural and Electronic Properties
• Enhanced Linear Dichroism of Flattened-Edge Black Phosphorus Nanoribbons
• Quadruple-well ferroelectricity and moderate switching barrier in defective wurtzite α-Al2S3: a first-principles study
• Structural, elastic, bonding, optoelectronic, and some thermo-physical properties of transition metal dichalcogenides ZrX2 (X = S, Se, Te): Insights from ab-initio calculations
• Ultrasensitive Tunability of the Direct Bandgap of Two-dimensional InSe Flakes via Strain Engineering
• Ab-initio studying of spin states of sodium cobaltate Na${}_{2/3}$CoO${}_2$
• Ternary nickel hydrides: a new platform for unconventional superconductivity and quantum magnetism
• Application of bond valence method in the non-isovalent semiconductor alloy (GaN)${}_{1-x}$(ZnO)${}_x$
• Orbital order and electron itinerancy in CoV${}_2$O${}_4$ and Mn${}_{0.5}$Co${}_{0.5}$V${}_2$O${}_4$ from first principles
• Density-functional approach to the band gaps of finite and periodic two-dimensional systems
• Quantum-statistical transport phenomena in memristive computing architectures
• Segregation to grain boundaries in disordered systems: an application to a Ni-based multi-component alloy
• Efficient Calculation of Excitonic Effects in Solids Including Approximated Quasiparticle Energies
• Radical Anion Functionalization of Two-Dimensional Materials as a Means of Engineering Simultaneously High Electronic and Ionic Conductivity Solids
• Spatially modulated, orbital selective ferromagnetism in La${}_5$Co${}_2$Ge${}_3$
• Thermal conductivity of intrinsic semiconductor at elevated temperature: role of four-phonon scattering and electronic heat conduction
• Ab-initio approach to the stability and the structural, electronic and magnetic properties of the (001) Znfe2O4 surface terminations
• Energy, phonon, and dynamic stability criteria of 2d materials
• Combining graph deep learning and London dispersion interatomic potentials: A case study on pnictogen chalcohalides
• Building bridges: matching density functional theory with experiment
• Demonstration of domain wall current in MgO-doped lithium niobate single crystals up to 400 °C
• Operator Formalism for Noncollinear Functionals in Multicollinear Approach
• Approximate normalizations for approximate density functionals
• Exploring positron characteristics utilizing two new positron-electron correlation schemes based on three electronic-structure calculation methods
• Reversing Neel Vector in PT-Antiferromagnets by Nonreciprocal Light Scattering
• 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
• Structure and crystallization of SiO2 and B2O3 doped lithium disilicate glasses from theory and experiment
• The electronic structure of a doped Mott-Hubbard surface
• Confined acoustic phonons in CsPbI3 nanocrystals explored by resonant Raman scattering on excitons
• Prediction of Room Temperature Electric Field Reversal of Magnetization in the Family of $A_4{B}_3{\mathrm{O}}_9$ Layered Oxides
• Revisiting thermal transport in CuCl: First-principles calculations and machine learning force fields
• Weyl Semimetallic Phase in High Pressure CrSb${}_2$ and Structural Compression Studies of its High Pressure Polymorphs
• Doping the spin-polarized Graphene minicone on Ni(111)
• Site-selective polar compensation of Mott electrons in a double perovskite heterointerface
• Novel Ternary AgIICoIIIF5 Fluoride: Synthesis, Structure and Magnetic Characteristics
• Optical detection of bond-dependent and frustrated spin in the two-dimensional cobalt-based honeycomb antiferromagnet Cu3Co2SbO6
• Guest-induced phase transition leads to polarization enhancement in MHyPbCl3
• First-principles prediction of phase transition of YCo${}_5$ from self-consistent phonon calculations
• Lattice excitations with finite polarization and magnetization
• Layer-dependent spin-resolved electronic structure of ferromagnetic triple-layered ruthenate Sr${}_4$Ru${}_3$O${}_{10}$
• Existence of nodal-arc and its evolution into Weyl-nodes in the presence of spin-orbit coupling in TaAs & TaP
• Low-energy electronic interactions in ferrimagnetic Sr2CrReO6 thin films
• Charge ordering and ferrimagnetism in the strongly correlated $\beta$-V${}_2$PO${}_5$ single crystal
• Heteroanionic Stabilization of Ni${}^{1+}$ with Nonplanar Coordination in Layered Nickelates
• Chemically induced ferromagnetism near room temperature in single crystal (Zn${}_{1-x}$Cr${}_x$)Te half-metal
• Strain engineering of oxide thin films for photocatalytic applications
• Magnetic and electronic properties of La${}_{3}M$O${}_7$ and possible polaron formation in hole-doped La${}_{3}M$O${}_7$ ($M$=Ru and Os)
• Role of octahedral tilting induced acoustic softening on limiting thermal transport in SrSnO3
• New CuSO4-related high-temperature polymorph of AgIISO4
• Advances in Modelling and Simulation of Halide Perovskites for Solar Cell Applications
• Effects of Compression on the Local Iodine Environment in Dipotassium Zinc Tetraiodate(V) Dihydrate K2Zn(IO3)4.2H2O
• Pressure-induced transitions in FePS${}_3$: Structural, magnetic and electronic properties
• Lattice Thermal Transport Beyond the Quasiparticle Approximation: Nontrivial Spectral Competition between Three- and Four-Phonon Interactions
• Fermi Surface Topology and Magneto-transport Properties of Superconducting Pd${}_3$Bi${}_2$Se${}_2$
• First-principles phonon calculations for lattice dynamics, thermal expansion and lattice thermal conductivity of CoSi at high temperature region
• Exploring temperature dependent electron-electron interaction of topological crystalline insulators (SnS and SnSe) within Matsubara-time domain
• Effect of molecular and electronic geometries on the electronic density in FLO-SIC
• Collective mode excitations and simulated $L$-edge resonant-inelastic x-ray scattering spectra in antiferromagnetic Ca${}_2$RuO${}_4$
• Favorable band alignment for photocatalysis at the strontium germanate interface with silicon
• Controlling Orbital Ordering of Intergrowth Structures with Flat [Ag(II)F2] Layers to Mimic Oxocuprates(II)
• Electronic-Entropy-Driven Solid-Solid Phase Transitions in Elemental Metals
• Disorder viscosity correction approach to calculate spinodal temperature and wavelength
• Reciprocal space temperature-dependent phonons method from ab-initio dynamics
• Phase transitions of correlated systems from graph neural networks with quantum embedding techniques
• Domain-Wall Mediated Polarization Switching in Ferroelectric AlScN: Strain Relief and Field-Dependent Dynamics
• Photo-physics and electronic structure of lateral graphene/MoS2 and metal/MoS2 junctions
• The fate of compound with AgF${}_2$ plus AgO stoichiometry. A theoretical study
• In-gap states and strain-tuned band convergence in layered structure trivalent iridate K0.75Na0.25IrO2
• Multiple magnetic states of CoPc molecule on a two-dimensional layer of NbSe${}_2$
• Interfacial Multiferroics of TiO2/PbTiO3 Heterostructure Driven by Ferroelectric Polarization Discontinuity
• Pressure-Induced Decomposition of beta-SnWO4
• High-Pressure Structural Evolution of Na2ZrSi2O7 and Na2ZrSi2O7.H2O: Topology-Driven Compression Behaviors, Phase Stability, and Electronic Transitions
• Thermal transport properties of IrSbSe
• Role of Exchange in Density Functional Theory for Weakly-Interacting Systems: Quantum Monte Carlo Analysis of Electron Density and Interaction Energy
• Fine-tuning Microporosity of Crystalline Vanadomolybdate Frameworks for Selective Adsorptive Separation of Kr from Xe
• Unveiling the superconducting scenario in multiphase superconductor CeRh${}_2$As${}_2$ from space-group symmetry analysis and DFT calculations
• Dynamic buckling of Si tetramers on the Si(111)-7x7
• Computational study of geometry, electronic structure and low-lying excited states of linear T-graphene quantum dots
• Polarization Pinning at Antiphase Boundaries in Multiferroic YbFeO${}_3$
• Scalar and fully relativistic pressure and temperature-dependent ab-initio thermodynamics study of simple cubic polonium
• Asymptotics of eigenvalue sums when some turning points are complex
• Synthesis and characterization of the novel breathing pyrochlore compound Ba3Tm2Zn5O11
• Transient translation symmetry breaking via quartic-order negative light-phonon coupling at the Brillouin zone boundary in KTaO${}_3$
• Suitability of available interatomic potentials for Sn to model its 2D allotropes
• Structural phase transitions and magnetic superexchange in MIAgIIF3 perovskites at high pressure
• Reexamination of the charge-ordered dimer pattern in the spinel compound CuIr2S4 using single-crystal synchrotron x-ray diffraction
• Elastic, electronic, thermodynamic and transport properties of XOsSi (X=Nb, Ta) superconductors: A first-principles exploration
• Functionalities of Au2O, Au2O3, Au2O3-x, and nanosheets, including spontaneous polarization, using DFT and hybrid functional
• Modeling of Nuclear Waste Forms: State-of-the-Art and Perspectives
• Evidences for local non-centrosymmetricity and strong phonon anomaly in EuCu2As2: A Raman spectroscopy and lattice dynamics study
• Phase stability determination of negative thermal expansion silicates by theory and experiment
• Low energy phonons in single crystal ZrW${}_2$O${}_8$
• Effects of thermal, elastic, and surface properties on the stability of SiC polytypes
• Impact of Exchange-Correlation Functionals on Predictions of Phonon Hydrodynamics: A Study of Fluorides, Chlorides, and Hydrides
• Incommensurate-commensurate magnetic phase transition in the double tungstate Li2Co(WO4)2
• Systematic study of superconductivity in few-layer $T_d$-MoTe${}_2$
• Temperature Dependence of Self-diffusion in Cr2O3 from First Principles
• The origin and scarcity of breathing pyrochlore lattices in spinel oxides
• Free-carrier screening unlocks high electron mobility in ultrawide bandgap semiconductor CaSnO${}_3$
• NaZnF3 as a low-pressure analogue of MgSiO3
• Modeling the thermodynamics of the FeTi hydrogenation under para-equilibrium: an ab-initio and experimental study
• Superconducting Diode Effect in Gradiently Strained Nb0.5Ti0.5N Films
• Tilt-induced charge localisation in phosphide antiperovskite photovoltaics
• Decoding lithium's subtle phase stability with a machine learning force field
• Inducing half metallicity with alloying in Heusler Compound CoFeMnSb
• Chiral symmetry and magnetism in a 3D Kagome lattice: RPt${}_2$B (R = La and Nd) prototype crystals
• Guidelines for the optimization of hafnia-based ferroelectrics through superlattice engineering
• Getting the manifold right: The crucial role of orbital resolution in DFT+U for mixed d-f electron compounds
• Spin-Symmetry Broken Ground-State of UO${}_2$ in DFT+U Approach: The SMC Method
• The rich structural, electronic and bonding landscape of 1$T$-type TaTe${}_2$ single-layers
• Kinetically Arrested Twin-Domain State in Formamidinium Lead Iodide
• Algorithmic differentiation for plane-wave DFT: materials design, error control and learning model parameters
• A Denser Hydrogen Inferred from First-Principles Simulations Challenges Jupiter's Interior Models
• An ab-initio study on physical properties of Pd2+ incorporated double perovskites CaPd3B4O12 (B = Ti, V)
• Hexatic Phase in Covalent Two-Dimensional Silver Iodide
• Extrinsic nature of the polarization in hafnia ferroelectrics
• When Surface Dynamics Fakes Symmetry -- Oxygen on Rh(100) Revisited
• Fermi Surface Reconstruction and Anisotropic Linear Magnetoresistance in the Charge Density Wave Topological Semimetal TaTe4
• Symmetry-breaking-induced topology in FeSe
• Atomistic mechanisms of phase transitions in all-temperature barocaloric material KPF${}_6$
• Elastic Constants and Bending Rigidities from Long-Wavelength Perturbation Expansions
• Surfaces and interfaces of infinite-layer nickelates studied by dynamical mean-field theory
• Absence of two-orbital superconductivity in cuprate family: A DFT+DMFT perspective
• Phase separation in iron chalcogenide superconductor Rb0.8+xFe1.6+ySe2 as seen by Raman light scattering and band structure calculations
• Theory of polarization-switchable electrical conductivity anisotropy in nonpolar semiconductors
• Magnetotransport in Topological Materials and Nonlinear Hall Effect via First-Principles Electronic Interactions and Band Topology
• Hot Electron-Driven Structural Expansion and Magnetic Collapse in Bilayer FeSe
• Sub-unit cell engineering of CrVO${}_3$ superlattice thin films
• Strain-induced structural change and nearly-commensurate diffuse scattering in the model high-temperature superconductor HgBa${}_2$CuO${}_{4+\delta }$
• Intrinsic structure of relaxor ferroelectrics from first principles
• Evaluating covalency using RIXS spectral weights: Silver fluorides vs. cuprates
• Data-Driven Exploration and Insights into Temperature-Dependent Phonons in Inorganic Materials
• Electronic structure theory of H${}_3$S: Plane-wave-like valence states, density-of-states peak and its guaranteed proximity to the Fermi level
• Electronic band structure and exciton properties of $Pna{2}_1$ CaSnN${}_2$
• Bond-Length-Driven Magnetic Transition in Quasi-One-Dimensional CrSb$X_3$ ($X$=S, Se)
• Location of the liquid-vapor critical point in aluminum
• The effects of dispersion damping and three-body interactions for accurate layered-material exfoliation energies
• Magnetic precession induced spin accumulation in collinear antiferromagnets
• Pressure-Driven Structural Phase Competition and Functional Response in Layered LiInP2S6
• First-principles study of the impact of As doping on the structural and electronic properties of MoS${}_2$ monolayer
• Assessing the Influence of d-Orbital Radius on the Formation of Localized Photogenerated States in Corundum Metal Oxides
• Ferroelectricity and antiferroelectricity in the BaS-PbS system with the rocksalt structure
• Pressure-Induced Irreversible Disorder in ${\beta }^{\prime }$-Mn${}_3$(PO${}_4$)${}_2$: A High-Pressure X-ray Diffraction and Density-Functional Theory Study
• Elastic properties of cubic silicon carbide with Si vacancies
• Simulating the influence of stoichiometry on the spectral emissivity of Mo${}_x$Si${}_y$ thin films
• Phonon assisted light absorption and emission in cubic-Boron Nitride
• Spontaneous structural reconstructions and properties of ultrathin triangular ZnSe nanoplatelets
• Excitations across the equilibrium and photoinduced `hidden' states of magnetoresistive manganites
• Theory-Guided Discovery of Pressure-Induced Transitions in Fast-Ion Conductor BaSnF4
• Intervention Strategies for Polarization Switching in Hybrid Improper Ferroelectrics
• Before We Inject: Assessing the Impact of Silica-Based Aerosols on Stratospheric Chemistry via a Kinetic Model Informed by Molecular Dynamics
• Structural, elastic, optoelectronic and transport properties of Sr3SnO under pressure
• Evolution from Topological Dirac Metal to Flat-band-Induced Antiferromagnet in Layered KxNi4S2 (0<=x<=1)
• Design, synthesis, and physical properties of the intergrowth compound Eu${}_2$CuZn${}_2$As${}_3$
• Layered 2D crystals by design: optimisation of Sb${}_2$Te${}_3$-GeTe van der Waals superlattices
• Unraveling phase transformation with phononic hyperbolicity using off-resonant terahertz light
• Unraveling the Reaction Mechanisms in a Chemically Amplified EUV Photoresist from a Combined Theoretical and Experimental Approach
• Theoretical investigations of electronic and optical properties of double perovskite Cs${}_2$Tl$B{X}_6$ ($B=$ Bi, In; $X=$ Cl, Br, I) for photovoltaic application
• Stability Trend of Tilted Perovskites
• Synthesis and Electronic Structure of a Crystalline Stack of MXene Sheets
• Large geometric polarization and magnetic behavior in the multiferroic quasi-2D SrNiF${}_4$ fluoride
• High Magnetoresistance Ratio on hBN Boron-Vacancy/Graphene Magnetic Tunnel Junction
• Tetrahedral rotations in alkaline-earth metal orthovanadates
• Effect of random antiferromagnetic exchange on the spin waves in a three-dimensional Heisenberg ferromagnet
• Giant Magnetization Enhancement at Ultrathin Limit of an Orthoferrite
• Combined cluster and atomic displacement expansion for solid solutions and magnetism
• Electronic-Entropy-Driven Phase Transitions in Compressed Iron Oxides
• Uncovering the puzzle of complex magnetism in Fe16N2: a first-principles based study
• First-principles study of the bandgap renormalization and optical property of $\beta$-LiGaO${}_2$
• Coordination corrected ab initio formation enthalpies
• Theoretical investigation of the role of the organic cation in methylammonium lead iodide perovskite
• Thermal vacancy formation energies of random solid solutions
• Nodal-line driven anomalous susceptibility in ZrSiS
• A size-consistent Grüneisen-quasiharmonic approach for lattice thermal conductivity
• Nitrogen-tailored quasiparticle energy gaps of polyynes
• Coupling between tilts and charge carriers at polar-nonpolar perovskite interfaces
• Density-Functional-Theory Perspective on the Non-Linear Response of Correlated Electrons Across Temperature Regimes
• Topological electronic structure of YbMg${}_2$Bi${}_2$ and CaMg${}_2$Bi${}_2$
• Indirect Mechanism of Au adatom Diffusion on the Si(100) Surface
• Ferroelectric metal-oxide-semiconductor capacitors using ultrathin single crystalline SrZrxTi1-xO3
• Engineering of Ferroic Orders in Thin Films by Anionic Substitution
• Approaching the Basis Set Limit in Gaussian-Orbital-Based Periodic Calculations with Transferability: Performance of Pure Density Functionals for Simple Semiconductors
• Observation of a new polyhalide phase in Ag-Cl${}_2$ system at high pressure
• $\text{express}$: extensible, high-level workflows for swifter $\text{ab initio}$ materials modeling
• Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentials
• O${}_2$ on Ag(110): A puzzle for exchange-correlation functionals
• Terahertz Optics Driven Phase Transition in Two-Dimensional Multiferroics
• Assessment of the Accuracy of Density Functionals for Calculating Oxygen Reduction Reaction on Nitrogen Doped Graphene
• Anomalous Raman Modes in Tellurides
• Using DFTB to Model Photocatalytic Anatase-Rutile TiO${}_2$ Nanocrystalline Interfaces and their Band Alignment
• Origin of Ferroelectricity in Hafnia from Epitaxial Strain
• Coulomb Energy Density Functionals for Nuclear Systems: Recent Studies of Coulomb Exchange and Correlation Functionals
• On the possibility that PbZrO${}_3$ not be antiferroelectric
• Correlating surface energy with adsorption energy by means of intrinsic characteristics of substrates
• Improved electronic structure prediction of chalcopyrite semiconductors from a semilocal density functional based on Pauli kinetic energy enhancement factor
• Controlling local resistance via electric-field induced dislocations
• Mid-infrared monocrystalline interference coatings with excess optical loss below 10 ppm
• From AC-STEM Image to 3D Structure: A Systematic Analysis of Au55 nanocluster
• Giant Huang-Rhys Factor for Electron Capture by the Iodine Interstitial in Perovskite Solar Cells
• Route to in situ synthesis of epitaxial Pr2Ir2O7 thin films guided by thermodynamic calculations
• First-principles prediction into robust high-performance photovoltaic double perovskites A${}_2$SiI${}_6$ (A = K, Rb, Cs)
• High magnetoresistance of hexagonal boron nitride-graphene heterostructure-based MTJ through excited-electron transmission
• Screening Promising Thermoelectric Materials in Binary Chalcogenides through High-Throughput Computations
• A two-dimensional electron gas at the (001) surface of ferromagnetic EuTiO${}_3$(001)
• Multiferroic interfaces composed of d0 perovskites oxides
• Engineering stacking-induced topological phase transitions in bilayer heterostructures
• Tailoring non-collinear magnetism and 3d $-$ 4f exchange interactions in RVO${}_3$ epitaxial thin films
• High-throughput study of kagome compounds in the AV3Sb5 family
• Design Rules for Optimizing Quaternary Mixed-Metal Chalcohalides
• On the origin of bulk-related anisotropies in surface optical spectra
• Importance of bond exchange in MnC structural stability and half-metallic ferromagnetism: a comprehensive density functional benchmark study
• Revisiting the epitaxial Si${}_3$N${}_4$ crystalline cap on AlGaN/GaN via evolutionary structure search
• Magnetic interactions as a pivotal determinant in stabilizing a novel AgIIAgIIIF5 polymorph with high spin AgIII
• Single-Crystal NMR for 17O in Alanine Enantiomers
• Tunable electrocaloric effect in lead scandium tantalate through calcium doping
• Electronic and structural properties of Rh- and Pd-based kagome layered shandites from first principles
• Orbital mixing and strong Hund's coupling stabilize spin order in van der Waals ferromagnet CrI3