Maximally-localized Wannier functions for entangled energy bands

Abstract

We present a method for obtaining well-localized Wannier-like functions (WFs) for energy bands that are attached to or mixed with other bands. The present scheme removes the limitation of the usual maximally-localized WFs method (N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12847 (1997)) that the bands of interest should form an isolated group, separated by gaps from higher and lower bands everywhere in the Brillouin zone. An energy window encompassing N bands of interest is specified by the user, and the algorithm then proceeds to disentangle these from the remaining bands inside the window by filtering out an optimally connected N-dimensional subspace. This is achieved by minimizing a functional that measures the subspace dispersion across the Brillouin zone. The maximally-localized WFs for the optimal subspace are then obtained via the algorithm of Marzari and Vanderbilt. The method, which functions as a postprocessing step using the output of conventional electronic-structure codes, is applied to the s and d bands of copper, and to the valence and low-lying conduction bands of silicon. For the low-lying nearly-free-electron bands of copper we find WFs which are centered at the tetrahedral interstitial sites, suggesting an alternative tight-binding parametrization.

13 pages, with 9 postscript figures embedded. Uses REVTEX and epsf macros

References in corpus (1)

• Locality properties and Wannier functions for interacting systems

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• Comparative Many-Body Study of Pr${}_4$Ni${}_3$O${}_8$ and NdNiO${}_2$
• Evidence for dominant phonon-electron scattering in Weyl semimetal WP${}_2$
• Magnetocrystalline Anisotropy of Fe-based $L{1}_0$ Alloys: Validity of Approximate Methods to Treat the Spin-Orbit Interaction
• Higgs-mode resonance in third harmonic generation in NbN superconductors: multiband electron-phonon coupling, impurity scattering, and polarization-angle dependence
• Density functional plus dynamical mean field theory of the metal-insulator transition in early transition metal oxides
• Computational Search for Magnetic and Non-magnetic 2D Topological Materials using Unified Spin-orbit Spillage Screening
• First principles search for $n$-type oxide, nitride, and sulfide thermoelectrics
• Theory of Pressure Dependence of Superconductivity in Bilayer Nickelate La${}_3$Ni${}_2$O${}_7$
• Coexistence of light and heavy surface states in a topological multi-band Kondo insulator
• Ab initio self-consistent many-body theory of polarons at all couplings
• Two-dimensional topological superconductivity candidate in van der Waals layered material
• Interplay between altermagnetism and nonsymmorphic symmetries generating large anomalous Hall conductivity by semi-Dirac points induced anticrossings
• Misfit layer compounds: a platform for heavily-doped two-dimensional transition metal dichalcogenides
• Nonsymmorphic cubic Dirac point and crossed nodal rings across the ferroelectric phase transition in LiOsO${}_3$
• Switching of band inversion and topological surface states by charge density wave
• Electronic structure of solid coronene: differences and commonalities to picene
• Epitaxial Growth of Ultraflat Bismuthene with Large Topological Band Inversion Enabled by Substrate-Orbital-Filtering Effect
• Prediction of Ideal Topological Semimetals with Triply Degenerate Points in NaCu${}_3$Te${}_2$ Family
• Coexistence of New Fermions in Topological Semimetal TaS
• Multiorbital analysis of the effects of uniaxial and hydrostatic pressure on $T_c$ in the single-layered cuprate superconductors
• Electronic Structure of KFe${}_2$Se${}_2$ from First Principles Calculations
• Topological phases of Bi(111) bilayer in an external exchange field
• Large Anomalous Nernst Effect in a Skyrmion Crystal
• Magnetic Weyl semimetal in K${}_2$Mn${}_3$(AsO${}_4$)${}_3$ with the minimum number of Weyl points
• Computation of intrinsic spin Hall conductivities from first principles using maximally-localized Wannier functions
• Electron-phonon coupling in crystalline organic semiconductors: Microscopic evidence for nonpolaronic charge carriers
• Topological gimbal phonons in T-carbon
• Unmasking the Origin of Kinks in the Photoemission Spectra of Cuprate Superconductors
• High-throughput search for magnetic topological materials using spin-orbit spillage, machine-learning and experiments
• Intersublattice magnetocrystalline anisotropy using a realistic tight-binding method based on maximally localized Wannier functions
• Multi-orbital Non-Crossing Approximation from maximally localized Wannier functions: the Kondo signature of copper phthalocyanine on Ag (100)
• Atomic disorder and Berry phase driven anomalous Hall effect in Co2FeAl Heusler compound
• Mechanisms of enhanced orbital dia- and paramagnetism: Application to the Rashba semiconductor BiTeI
• Higher Landau-Level Analogs and Signatures of Non-Abelian States in Twisted Bilayer MoTe${}_2$
• Ab initio complex band structure of conjugated polymers: Effects of hydrid DFT and GW schemes
• Multiple Weyl fermions in the noncentrosymmetric semimetal LaAlSi
• Development of a two-particle self-consistent method for multi-orbital systems and its application to unconventional superconductors
• Consequences of local gauge symmetry in empirical tight-binding theory
• Design of efficient vdW thermionic heterostructures from first principles
• Coexistence of Tunable Weyl Points and Topological Nodal Lines in Ternary Transition-Metal Telluride TaIrTe4
• Cohesive properties of noble metals by van der Waals-corrected Density Functional Theory
• Sr${}_2$MoO${}_4$ and Sr${}_2$RuO${}_4$: Disentangling the Roles of Hund's and van Hove Physics
• Alloy engineering of topological semimetal phase transition in MgTa${}_{2-x}$Nb${}_x$N${}_3$
• Downfolded Self-Energy of Many-Electron Systems
• Realistic many-body models for Manganese Monoxide under pressure
• Crucial role of out-of-plane Sb-$p$ orbitals in Van Hove singularity formation and electronic correlation for superconducting Kagome metal CsV${}_3$Sb${}_5$
• Magnetic properties and pairing tendencies of the iron-based superconducting ladder BaFe${}_2$S${}_3$: combined ab initio and density matrix renormalization group study
• Origin of topologically trivial states and topological phase transitions in low-buckled plumbene
• Temperature- and doping-dependent roles of valleys in thermoelectric performance of SnSe: a first-principles study
• GW approximation with self-screening correction
• Accuracy of downfolding based on the constrained random phase approximation
• SIMPLE code: optical properties with optimal basis functions
• Magnetic exchange coupling in cuprate-analog $d^9$ nickelates
• Dependence of DFT+DMFT Results on the Construction of the Correlated Orbitals
• Covalency and the metal-insulator transition in titanate and vanadate perovskites
• Almost ideal nodal-loop semimetal in monoclinic CuTeO${}_3$ material
• Sublattice structure and topology in spontaneously crystallized electronic states
• Ab initio downfolding study of the iron-based ladder superconductor BaFe${}_2$S${}_3$
• Non-linear magnons and exchange Hamiltonians of delafossite proximate quantum spin liquids
• Pseudo Dirac Nodal Sphere: Unusual Electronic Structure and Material Realization
• Origin of coexisting large Seebeck coefficient and metallic conductivity in the electron doped SrTiO${}_3$ and KTaO${}_3$
• Current-induced orbital magnetization in systems without inversion symmetry
• Selectively Localized Wannier Functions
• Linear and quadratic magnetoresistance in the semimetal SiP2
• The effects of k-dependent self-energy in the electronic structure of correlated materials
• Ab Initio Study on Superconductivity and Inhomogeneity in Hg-based Cuprate Superconductor
• High Thermoelectric Performance and Defect Energetics of Multi-pocketed Full-Heusler Compounds
• Origin of the orbital and spin orderings in rare-earth titanates
• Strain effect on quantum conductance of graphene nanoribbons from maximally localized Wannier functions
• Kramers Weyl Semimetals as Quantum Solenoids and Their Applications in Spin-Orbit Torque Devices
• Proximity to Fermi-surface topological change in superconducting LaO0.54F0.46BiS2
• Multiple Dirac Cones and Topological Magnetism in Honeycomb-Monolayer Transition Metal Trichalcogenides
• Theory of magnetism in the van der Waals magnet CrI3
• Calculating dispersion interactions using maximally-localized Wannier functions
• Engineering Topological Surface States and Giant Rashba Spin Splitting in BiTeI/Bi${}_2$Te${}_3$ Heterostructures
• Floquet engineering of magnetic topological insulator MnBi${}_2$Te${}_4$ films
• Large intrinsic anomalous Hall effect in both Nb${}_2$FeB${}_2$ and Ta${}_2$FeB${}_2$ with collinear antiferromagnetism
• Coupling charge and topological reconstructions at polar oxide interfaces
• Impact of antiferromagnetic order on Landau level splitting of quasi-two-dimensional Dirac fermions in EuMnBi${}_2$
• Multi-orbital physics in Fermi liquids prone to magnetic order
• Valley Hall effect in disordered monolayer MoS2 from first principles
• Tight-Binding Studio: A Technical Software Package to Find the Parameters of Tight-Binding Hamiltonian
• Revealing frustrated local moment model for pressurized hyperhoneycomb iridate: paving a way toward quantum spin liquid
• Smooth gauge and Wannier functions for topological band structures in arbitrary dimensions
• TBG as Topological Heavy Fermion: II. Analytical approximations of the model parameters
• Spin wave Hamiltonian and anomalous scattering in NiPS${}_3$
• The CECAM Electronic Structure Library and the modular software development paradigm
• Observation of 2D Weyl Fermion States in Epitaxial Bismuthene
• Tunable dynamical magnetoelectric effect in antiferromagnetic topological insulator MnBi${}_2$Te${}_4$ films
• Ab initio theory of free-carrier absorption in semiconductors
• Anti-site disorder and Berry curvature driven anomalous Hall effect in spin gapless semiconducting Mn2CoAl Heusler compound
• Effective Coulomb interactions in solids under pressure
• Coupling effect of topological states and Chern insulators in two-dimensional triangular lattices
• On the Nature of Trapped-Hole States in CdS Nanocrystals and the Mechanism of their Diffusion
• Controlling the magnetic state of the proximate quantum spin liquid $\alpha$-RuCl${}_3$ with an optical cavity
• Fragility of Fermi arcs in Dirac semimetals
• Superconductivity and Antiferromagnetism in NdNiO${}_2$ and CaCuO${}_2$: A Cluster DMFT Study
• Electron irradiation effects on superconductivity in PdTe${}_2$: an application of a generalized Anderson theorem
• Ab initio Derivation of Low-Energy Model for Alkali-Cluster-Loaded Sodalites
• Structural and electronic properties of Sr2RuO4-Sr3Ru2O7 heterostructure
• Spin wave dispersion of 3d ferromagnets based on QSGW calculations
• Electronic Structure of Novel Superconductor Ca4Al2O6Fe2As2
• $ab$-$initio$ Approaches for Low-Energy Spin Hamiltonians
• Automated quantum conductance calculations using maximally-localised Wannier functions
• Magnetoresistance and Shubnikov-de Hass oscillation in YSb
• Minimum model and its theoretical analysis for superconducting materials with BiS${}_2$ layers
• Extremely Large Magnetoresistance and Electronic Structure of TmSb
• Optoelectronic Response of Type-I Weyl Semimetals TaAs and NbAs from First Principles
• Band Structure and Terahertz Optical Conductivity of Transition Metal Oxides: Theory and Application to CaRuO${}_3$
• Construction of localized wave functions for a disordered optical lattice and analysis of the resulting Hubbard model parameters
• Realistic modeling of the electronic structure and the effect of correlations for Sn/Si(111) and Sn/Ge(111) surfaces
• Weakly-correlated nature of ferromagnetism in non symmorphic CrO${}_2$ revealed by bulk-sensitive soft X ray ARPES
• Designer Topological Insulators in Superlattices
• From Trivial Kondo Insulator Ce${}_3$Pt${}_3$Bi${}_4$ to Topological Nodal-line Semimetal Ce${}_3$Pd${}_3$Bi${}_4$
• Ferromagnetism and correlation strength in cubic barium ruthenate in comparison to strontium and calcium ruthenate: a dynamical mean field study
• Quasiparticle Interference of Surface States in Type-II Weyl Semimetal WTe${}_2$
• A comparative study of the electronic and magnetic properties of BaFe_2As_2 and BaMn_2As_2 using the Gutzwiller approximation
• First principles study of structural, magnetic and electronic properties of CrAs
• $Ab$ $initio$ low-energy effective Hamiltonians for high-temperature superconducting cuprates Bi${}_2$Sr${}_2$CuO${}_6$, Bi${}_2$Sr${}_2$CaCu${}_2$O${}_8$, HgBa${}_2$CuO${}_4$ and CaCuO${}_2$
• Switching of intra-orbital spin excitations in electron-doped iron pnictide superconductors
• An accurate tight binding model for twisted bilayer graphene describes topological flat bands without geometric relaxation
• Electrically tunable multiple Dirac cones in thin films of (LaO)2(SbSe2)2 family of materials
• Metamagnetic Behavior and Kondo Breakdown in Heavy-Fermion CeFePO
• Hall coefficient signals orbital differentiation in the Hund's metal Sr${}_2$RuO${}_4$
• Light-induced topological phase transition with tunable layer Hall effect in axion antiferromagnets
• Electronic Structure and Mott Localization in Iron Deficient TlFe${}_{1.5}$Se${}_2$ with Superstructures
• Competing itinerant and localized states in strongly correlated BaVS${}_3$
• Robust flat bands in RCo5 (R=rare earth) compounds
• Origin of the density wave instability in trilayer nickelate La${}_4$Ni${}_3$O${}_{10}$ revealed by optical and ultrafast spectroscopy
• Assessing the role of interatomic position matrix elements in tight-binding calculations of optical properties
• Electronic structure of LaBr3 from quasi-particle self-consistent GW calculations
• Induced anomalous Hall effect of massive Dirac fermions in ZrTe5 and HfTe5 thin flakes
• Computational Design of Flexible Electrides with Non-trivial Band Topology
• Dimensional crossover and topological nature of the thin films of a three-dimensional topological insulator by band gap engineering
• Superconducting mechanism for the cuprate Ba${}_2$CuO${}_{3+\delta }$ based on a multiorbital Lieb lattice model
• Maximum Quantum Entropy Method
• Discovery of a weak topological insulating state and van Hove singularity in triclinic RhBi2
• Superconductivity in electron-doped arsenene
• Spin-orbit coupling and magnetic interactions in Si(111):{C,Si,Sn,Pb}
• EPIq : an open-source software for the calculation of electron-phonon interaction related properties
• Phonon-Induced Topological Transition to a Type-II Weyl Semimetal
• Magnetic Proximity Evoked Colossal Bulk Photovoltaics in Crystalline Symmetric Layers
• Magnetic dilution effect and topological phase transitions in (Mn${}_{1-x}$Pb${}_x$)Bi${}_2$Te${}_4$
• Electron-phonon coupling in a honeycomb borophene grown on Al(111) surface
• Rare-earth monopnoctides -- family of antiferromagnets hosting magnetic Fermi arcs
• Electrically tunable spin polarization of chiral edge modes in a quantum anomalous Hall insulator
• Effects of anisotropy and disorder on the superconducting properties of Niobium
• How disorder affects the Berry-phase anomalous Hall conductivity: the view from k space
• Semi-Dirac and Weyl Fermions in Transition Metal Oxides
• Pudding-mold type band in a potential thermoelectric material CuAlO${}_2$ : comparison with Na${}_x$CoO${}_2$
• Density-independent plasmons for terahertz-stable topological metamaterials
• Momentum-resolved spin splitting in Mn-doped trivial CdTe and topological HgTe semiconductors
• Hidden kagome-lattice picture and origin of high conductivity in delafossite PtCoO${}_2$
• Oxygen vacancy induced site-selective mott transition in lanio3
• Anisotropic dielectric functions, band-to-band transitions, and critical points in α-Ga2O3
• Electronic, vibrational and transport properties of pnictogen substituted ternary skutterudites
• Local and non-local electron-phonon couplings in K3Picene and the effect of metallic screening
• The Wannier Function Software Ecosystem for Materials Simulations
• First-principles study of the effective Hamiltonian for Dirac fermions with spin-orbit coupling in two-dimensional molecular conductor $\alpha$-(BETS)${}_2$I${}_3$
• High-throughput screening of 2D materials identifies p-type monolayer WS${}_2$ as potential ultra-high mobility semiconductor
• Ab initio Studies of Magnetism in the Iron Chalcogenides FeTe and FeSe
• Two-gap superconductivity and decisive role of rare-earth $d$ electrons in infinite-layer nickelates
• Photo-induced electronic and spin topological phase transitions in monolayer bismuth
• Anomalous Hall effect in ferromagnets with Gaussian disorder
• Superconductivity in monolayer FeSe enhanced by quantum geometry
• Directional shift current in mirror-symmetric BC${}_2$N
• Berry Phase and Topology in Ultrastrongly Coupled Quantum Light-Matter Systems
• Superconducting and Topological Properties in Centrosymmetric PbTaS2 Single Crystals
• Comparative first-principles study of antiperovskite oxides and nitrides as thermoelectric material: multiple Dirac cones, low-dimensional band dispersion, and high valley degeneracy
• Experimental Evidence of the Topological Surface States in Mg3Bi2 Films Grown by Molecular Beam Epitaxy
• Hidden Breathing Kagome Topology in Hexagonal Transition Metal Dichalcogenides
• Anisotropic intrinsic anomalous Hall effect in ordered 3dPt alloys
• Correlation effects on the doped triangular lattice in view of the physics of sodium-rich Na${}_x$CoO${}_2$
• Quasiparticle interference on cubic perovskite oxide surfaces
• Room temperature magnetic phase transition in an electrically-tuned van der Waals ferromagnet
• Landau Levels in 2D materials using Wannier Hamiltonians obtained by first principles
• Local Electronic Structure around a Single Impurity as a Test of Pairing Symmetry in (K,Tl)Fe${}_x$Se${}_2$ Superconductors
• Projectability disentanglement for accurate and automated electronic-structure Hamiltonians
• Topological Phase Transition in a Magnetic Weyl Semimetal
• Spin-orbital frustration in pyrochlores A2Mo2O7
• Describing Migdal effects in diamond crystal with atom-centered localized Wannier functions
• Effective interactions in multi-band systems from constrained summations
• The ab initio study of unconventional superconductivity in CeCoIn${}_5$ and FeSe
• Converting normal insulators into topological insulators via tuning orbital levels
• Multiple band-crossings and Fermi surface topology: role of double nonsymmorphic symmetries in MnP-type crystal structures
• Dirac Nodal Lines and Nodal Loops in a Topological Kagome Superconductor CsV${}_3$Sb${}_5$
• The electronic structure of NaIrO${}_3$, Mott insulator or band insulator?
• Higher-Order Topological Crystalline Insulating Phase and Quantized Hinge Charge in Topological Electride Apatite
• Spin-orbit spillage as a measure of band inversion in insulators
• Cat's cradle-like Dirac semimetals in layer groups with multiple screw axes: Application to 2D Borophene and Borophane
• Zeeman-splitting-induced Topological Nodal Structure and Anomalous Hall Conductivity in ZrTe${}_5$
• Towards Layer-Selective Quantum Spin Hall Channels in Weak Topological Insulator Bi4Br2I2
• Electronic properties of TaAs2 topological semimetal investigated by transport and ARPES
• Charge density wave and superconducting phase in monolayer InSe
• Plasmonics in Argentene
• Quantum Unfolding: A program for unfolding electronic energy bands of materials
• Fully spin-polarized quadratic non-Dirac bands realized quantum anomalous Hall effect
• Impact of complex adatom-induced interactions on quantum spin Hall phases
• GdAlSi: An antiferromagnetic topological Weyl semimetal with non-relativistic spin splitting
• Ab initio electronic structure and optical conductivity of bismuth tellurohalides
• Effect of electron-phonon interactions on orbital fluctuations in iron-based superconductors
• Record-high Mobility and Extreme Magnetoresistance on Kagome-lattice in Compensated Semimetal Ni3In2S2
• Optimizing spin-orbit splittings in InSb Majorana nanowires
• Dual quantum confinement and anisotropic spin splitting in the multi-valley semimetal PtSe${}_2$
• Realization of the Chern insulator and Axion insulator phases in antiferromagnetic $MnTe$-$B{i}_2(Se,Te{)}_3$-$MnTe$ heterostructures
• Spin-flip transitions induced by time-dependent electric fields in surfaces with strong spin-orbit interaction
• First-principles study on the origin of large thermopower in hole-doped LaRhO3 and CuRhO2
• Woptic: optical conductivity with Wannier functions and adaptive k-mesh refinement
• Multi-orbital nature of the spin fluctuations in Sr${}_2$RuO${}_4$
• Topological surface states of MnBi${}_2$Te${}_4$ at finite temperatures and at domain walls
• Correlation-corrected band topology and topological surface states in iron-based superconductors
• Electronic correlation strength of inorganic electrides from first principles
• High thermoelectric performance of distorted Bismuth (110) layer
• Bulk Fermi surface of the layered superconductor TaSe3 with three-dimensional strong topological insulator state
• Corrugated flat band as an origin of large thermopower in hole doped PtSb${}_2$
• Charge self-consistent electronic structure calculations with dynamical mean-field theory using Quantum ESPRESSO, Wannier90 and TRIQS
• Localized orbital scaling correction for periodic systems
• Topological nodal lines and hybrid Weyl nodes in YCoC${}_2$
• Unconventional dual 1D-2D quantum spin liquid revealed by $ab$ $initio$ studies on organic solids family
• $\text{Ab initio}$ four-band Wannier tight-binding model for generic twisted graphene systems
• Comparative study of first-principles approaches for effective Coulomb interaction strength $U_{\mathrm{eff}}$ between localized $f$-electrons: lanthanide metals as an example
• Electron-phonon coupling from GW perturbation theory: Practical workflow combining BerkeleyGW, ABINIT, and EPW
• Magnetic Field Induced Weyl Semimetal from Wannier-Function-based Tight-Binding Model
• Ab-initio Low-Energy Model of Transition-Metal-Oxide Heterostructure LaAlO3/SrTiO3
• Microscopic polarization and magnetization fields in extended systems
• Observation of oscillatory relaxation in the Sn-terminated surface of epitaxial rock-salt SnSe $\{111\}$ topological crystalline insulator
• LDA+Slave-Boson approach to the correlated electronic structure of the metamagnetic bilayer ruthenate Sr${}_3$Ru${}_2$O${}_7$
• Electronic properties of transition metal atoms on Cu${}_2$N/Cu(100)
• Experimental verification of orbital engineering at the atomic scale: charge transfer and symmetry breaking in nickelate heterostructures
• Investigation of Magnetic Transport Properties by Wannier Interpolation
• Archetypical "push the band critical point" mechanism for peaking of the density of states in three-dimensional crystals: Theory and case study of cubic H${}_3$S
• Derivation of the spin Hamiltonians for Fe in MgO
• Symmetry protection and giant Fermi arcs from multifold fermions in binary, ternary, and quaternary compounds
• Intrinsic and tunable quantum anomalous Hall effect and magnetic topological phases in XYBi2Te5
• Topology hierarchy of transition metal dichalcogenides built from quantum spin Hall layers
• Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+DMFT
• Derivation of RKKY Interaction between Multipole Moments in CeB${}_6$ by the Effective Wannier Model based on the Bandstructure Calculation
• Efficient technique for ab-initio calculation of magnetocrystalline anisotropy energy
• Importance of ligand on-site interactions for the description of Mott-insulators in DFT+DMFT
• Chern insulators without band inversion in MoS2 monolayers with 3d adatoms
• Antiferromagnetic Kitaev Interactions in Polar Spin-Orbit Mott Insulators
• Type-II Dirac states in full Heusler compounds XInPd2 (X = Ti, Zr and Hf)
• Enhanced Thermoelectric Properties in a New Silicon Crystal Si24 with Intrinsic Nanoscale Porous Structure
• Superconductivity studied by solving ab initio low-energy effective Hamiltonians for carrier doped CaCuO${}_2$, Bi${}_2$Sr${}_2$CuO${}_6$, Bi${}_2$Sr${}_2$CaCu${}_2$O${}_8$, and HgBa${}_2$CuO${}_4$
• Why Mercury is a superconductor
• A general route to form topologically-protected surface and bulk Dirac fermions along high-symmetry lines
• Thermoelectric transport of GaAs, InP, and PbTe: Hybrid functional with $k\cdot p$ interpolation versus scissor-corrected generalized gradient approximation
• Observation of gapless nodal-line states in NdSbTe
• van der Waals-corrected Density Functional Theory simulation of adsorption processes on noble-metal surfaces: Xe on Ag(111), Au(111), and Cu(111)
• Electronic and magnetic properties of iridium ilmenites $A$IrO${}_3$ ($A=$ Mg, Zn, and Mn)
• Unconventional pairing originating from disconnected Fermi surfaces in the iron-based superconductor
• Prediction of the High Thermoelectric Performance of Pnictogen Dichalcogenide Layered Compounds with Quasi-One-Dimensional Gapped Dirac-like Band Dispersion
• Anisotropy of spin relaxation and transverse transport in metals
• First Principles Quantum Transport with Electron-vibration Interactions: A Maximally Localized Wannier Function Approach
• Strong bilayer coupling induced by the symmetry breaking in the monoclinic phase of BiS${}_2$-based superconductors
• Unoccupied electronic structure and signatures of topological Fermi arcs in the Weyl semimetal candidate Mo${}_x$W${}_{1-x}$Te${}_2$
• MSene: A new large family of two-dimensional transition metal sulfide with MXene structure
• Broken symmetry driven topological semi-metal to gaped phase transitions in SrAgAs
• A minimal tight-binding model for the quasi-one-dimensional superconductor K2Cr3As3
• Optical Absorption Study by Ab initio Downfolding Approach: Application to GaAs
• Wannier Function Perturbation Theory: Localized Representation and Interpolation of Wavefunction Perturbation
• Magnetic states of the five-orbital Hubbard model for one-dimensional iron-based superconductors
• Self-Optimized Superconductivity Attainable by Interlayer Phase Separation at Cuprate Interfaces
• Osmates on the verge of a Hund's-Mott transition: The different fates of NaOsO${}_3$ and LiOsO${}_3$
• Topological hinge modes in Dirac semimetals
• Inherited Weak Topological Insulator Signatures in Topological Hourglass Semimetal Nb3XTe6 (X = Si, Ge)
• Magnetism and superconductivity in the layered hexagonal transition metal pnictides
• Group theory of Wannier functions providing the basis for a deeper understanding of magnetism and superconductivity
• Anisotropic phonon-mediated electronic transport in chiral Weyl semimetals
• Multiferroic collinear antiferromagnet with hidden altermagnetic split
• BaOsO${}_3$: A Hund's metal in the presence of strong spin-orbit coupling
• Pseudogap and Fermi arc induced by Fermi surface nesting in a centrosymmetric skyrmion magnet
• Molecular Polarizability of Water from the Local Dielectric Response Theory
• Realization of Practical Eightfold Fermions and Fourfold van Hove Singularity in TaCo${}_2$Te${}_2$
• Scaling Behavior of Magnetoresistance and Hall Resistivity in Altermagnet CrSb
• Tunable spin-valley coupling in layered polar Dirac metals
• Ab initio Derivation of Low-Energy Hamiltonians for Systems with Strong Spin-Orbit Interaction and Its Application to Ca5Ir3O12
• Extremely large magnetoresistance in the "ordinary" metal ReO3
• Automated mixing of maximally localized Wannier functions into target manifolds
• The interplay between structural, magnetic and electronic states in the pyrochlore iridate Eu2Ir2O7
• Electron and phonon interactions and transport in ultra-high-temperature ceramic ZrC
• A Local Representation of the Electronic Dielectric Response Function
• Dependence of band gaps in d-electron perovskite oxides on magnetism
• Control of charge-spin interconversion in van der Waals heterostructures with chiral charge density waves
• Magneto-transport and Electronic Structures of BaZnBi${}_2$
• Tight-Binding Bandstructure of $\beta -$ and $\alpha -$ phase Ga${}_2$O${}_3$ and Al${}_2$O${}_3$
• Calculating magnetic interactions in organic electrides
• Screening in a two-band model for superconducting infinite-layer nickelate
• Momentum-Space Spin Antivortex and Spin Transport in Monolayer Pb
• Geometrical Hall effect and momentum-space Berry curvature from spin-reversed band pairs
• Designing nickelate superconductors with $d^8$ configuration exploiting mixed-anion strategy
• Strongly enhanced Rashba splittings in oxide heterostructure: a tantalite monolayer on BaHfO${}_3$
• Interface control of electronic transport across the magnetic phase transition in SrRuO_3/SrTiO_3 heterointerface
• Ab initio study of the nonlinear optical properties and d.c. photocurrent of the Weyl semimetal TaIrTe${}_4$
• Chemical-substitution-driven giant anomalous Hall and Nernst effects in magnetic cubic Heusler compounds
• Topological phases in pyrochlore thallium niobate Tl${}_2$Nb${}_2$O${}_{6+x}$
• The fate of quasiparticles at high-temperature
• Two-dimensional weak-type topological insulators in inversion symmetric crystals
• (Fe${}_{1-x}$Ni${}_x$)${}_5$GeTe${}_2$: an antiferromagnetic triangular Ising lattice with itinerant magnetism
• Directional effects of antiferromagnetic ordering on the electronic structure in NdSb
• Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems
• Pressure-induced nontrivial $Z_2$ band topology and superconductivity in transition metal chalcogenide ${\mathrm{Ta}}_2{\mathrm{Ni}}_3{\mathrm{Te}}_5$
• Prediction of Nontrivial Band Topology and Superconductivity in Mg${}_2$Pb
• Impurity induced topological phase transitions in Cd${}_3$As${}_2$ and Na${}_3$Bi Dirac semimetals
• Strain-induced topological transition in SrRu${}_2$O${}_6$ and CaOs${}_2$O${}_6$
• Band structure, superconductivity and polytypism in AuSn${}_4$
• Electronic band structure and surface states in Dirac semimetal LaAgSb${}_2$
• Calculation of model Hamiltonian parameters for LaMnO_3 using maximally localized Wannier functions
• Magnetic molecular orbitals in MnSi
• Hot electron cooling in InSb probed by ultrafast time-resolved terahertz cyclotron resonance
• Electronic structure of topological superconductor candidate Au${}_2$Pb
• Symmetry driven topological phases in XAgBi (X=Ba,Sr): An Ab-initio hybrid functional calculations
• Generalized Peierls substitution for the tight-binding model of twisted multilayer graphene in a magnetic field
• Leveraging Electron-Phonon Interaction to Enhance Thermoelectric Power Factor in Graphene-Like Semimetals
• Anisotropic superconductivity in topological crystalline metal Pb${}_{1/3}$TaS${}_2$ with multiple Dirac fermions
• Localization of Wannier functions for entangled energy bands
• FeGe as a building block for the kagome 1:1, 1:6:6, and 1:3:5 families: hidden d-orbital decoupling of flat band sectors, effective models and interaction Hamiltonians
• Graphdiyne Nanoribbons with Open Hexagonal Rings: Existence of Topological Unprotected Edge States
• Origin of the non-monotonic variance of Tc in the 1111 iron based superconductors with isovalent doping
• Interlayer quantum transport in Dirac semimetal BaGa${}_2$
• Two-dimensional Topological Semimetals Protected by Symmorphic Symmetries
• Commensurate stacking phase transitions in an intercalated transition metal dichalcogenide
• Universal Scaling Behavior of Transport Properties in Non-Magnetic RuO${}_2$
• Multimechanism quantum anomalous Hall and Chern number tunable states in germanene (silicene, stanene)/$M$Bi${}_2$Te${}_4$ heterostructures
• On-site and inter-site Hubbard corrections in magnetic monolayers: The case of FePS${}_3$ and CrI${}_3$
• Efficient hydrogen evolution reaction due to topological polarization
• Z${}_2$ nontrivial topology of rare-earth binary oxide superconductor
• Electronic structure and magnetism in UGa2: DFT+DMFT approach
• On the Spatial Locality of Electronic Correlations in LiFeAs
• Magnetotransport properties of the layered CaAl2Si2 semimetal hosting multiple nontrivial topological states
• Compressive-strain induced enhancement of exchange interactions and short-range magnetic order in Sr${}_2$IrO${}_4$ investigated by Raman spectroscopy
• First-principles Study on the Magnetic Interactions in Honeycomb Na2IrO3
• Charge/quadrupole fluctuations and gap anisotropy in BiS${}_2$-based superconductors
• Charge transfer at hybrid inorganic-organic interfaces
• Tuning the charge-transfer energy in hole-doped cuprates
• Effect of Hubbard U on the construction of low energy Hamiltonians for LaMnO_3 via maximally localized Wannier functions
• Anion height as a controlling parameter for the superconductivity in iron pnictides and cuprates
• Band selection and disentanglement using maximally-localized Wannier functions: the cases of Co impurities in bulk copper and the Cu (111) surface
• A combined First-principles and Boltzmann transport theory methodology for studying magnetotransport in magnetic materials
• First-principles studies of spin-orbital physics in pyrochlore oxides
• Origin of Charge Density Wave in Topological Semimetals SrAl4 and EuAl4
• Phonon dispersion and low energy anomaly in CaC${}_6$
• Electronic structure of a Si-containing topological Dirac semimetal CaAl2Si2
• Crucial role of interfacial $s$-$d$ exchange interaction in the temperature dependence of tunnel magnetoresistance
• Gap opening and large spin-orbit splitting in MX2 (M=Mo,W X=S,Se,Te) from the interplay between crystal field and hybridizations: insights from ab-initio theory
• Orbital gyrotropic magneto-electric effect and its strain engineering in monolayer Nb$X_2$
• Suppression of Antiferromagnetic Order by Strain in Honeycomb Cobaltate: Implication for Quantum Spin Liquid
• Feature-energy duality of topological boundary states in multilayer quantum spin Hall insulator
• Highly Tunable Band Inversion in AB2X4 (A=Ge, Sn, Pb; B=As, Sb, Bi; X=Se, Te) Compounds
• Superconducting density of states and bandstructure at the surface of the candidate topological superconductor Au2Pb
• Visualizing band selective enhancement of quasiparticle lifetime in a metallic ferromagnet
• Expansive Open Fermi Arcs and Connectivity Changes Induced by Infrared Phonons in ZrTe5
• Implementation of LDA+DMFT with pseudo-potential-plane-wave method
• Kagome Materials I: SG 191, ScV${}_6$Sn${}_6$. Flat Phonon Soft Modes and Unconventional CDW Formation: Microscopic and Effective Theory
• Colossal anomalous Hall and Nernst effect from the breaking of nodal-line symmetry in Cu2CoSn Weyl semimetal: A first-principles study
• Strong-Correlation Derived Spin-Fermion Model for Skyrmions in MnGe
• Instability of insulating states in optical lattices due to collective phonon excitations
• Spin Hall effect in iron-based superconductors: A Dirac-point effect
• Verification and Validation of zero-point electron-phonon renormalization of the bandgap, mass enhancement, and spectral functions
• Strain controlled g- to d-wave transition in altermagnetic CrSb
• Enhancing thermopower and Nernst signal of high-mobility Dirac carriers by Fermi level tuning in the layered magnet EuMnBi${}_2$
• Secondary Electron Emission by Plasmon Induced Symmetry Breaking in Highly Oriented Pyrolitic Graphite (HOPG)
• (LaTiO${}_3$)${}_n$/(LaVO${}_3$)${}_n$ as a model system for unconventional charge transfer and polar metallicity
• Pressure-Driven Magneto-Topological Phase Transition in a magnetic Weyl semimetal
• Spanning Fermi arcs in a two-dimensional magnet
• Self-consistent electron lifetimes for electron-phonon scattering
• Existence and computation of generalized Wannier functions for non-periodic systems in two dimensions and higher
• Time-reversal-breaking topological phases in antiferromagnetic Sr${}_2$FeOsO${}_6$ films
• Magnetoelectric polarizability: A microscopic perspective
• Model-mapped RPA for determining the effective Coulomb interaction
• Low energy bands and transport properties of chromium arsenide
• Reliable methods for seamless stitching of tight-binding models based on maximally localized Wannier functions
• Extremely large anomalous Hall conductivity and unusual axial diamagnetism in a quasi-1D Dirac material La${}_3$MgBi${}_5$
• Theoretical expectation of large Seebeck effect in PtAs${}_2$ and PtP${}_2$
• Considerable non-local electronic correlations in strongly doped Na${}_x$CoO${}_2$
• Large anomalous Hall, Nernst effect and topological phases in the 3d-4d/5d based oxide double perovskites
• Intertwined non-trivial band topology and giant Rashba spin splitting
• Possible Superconductivity in Electron-doped Chromium Pnictide LaOCrAs
• Unified description of cuprate superconductors using four-band $d$-$p$ model
• Metal-Insulator and Magnetic Phase Diagram of Ca${}_2$RuO${}_4$ from Auxiliary Field Quantum Monte Carlo and Dynamical Mean Field Theory
• Superconducting properties of doped blue phosphorene: Effects of non-adiabatic approach
• Pairing Symmetry in Iron-Pnictide Superconductor KFe${}_2$As${}_2$
• Prediction of topological phases in metastable ferromagnetic MPX${}_3$ monolayers
• Coalescence of multiple topological orders in quasi-one-dimensional bismuth halide chains
• Least momentum space frustration as a condition for "high $T_c$ sweet spot" in the iron-based superconductors
• Ta2NiSe5: a candidate topological excitonic insulator with multiple band inversions
• Theory of resonant x-ray emission spectra in compounds with localized f electrons
• Finite-size effects of electron transport in PdCoO${}_2$
• Room-temperature van der Waals magnetoresistive memories with data writing by orbital current in the Weyl semimetal TaIrTe4
• Theory of local ${\mathbb{Z}}_2$ topological markers for finite and periodic two-dimensional systems
• First-principles methodology for studying magnetotransport in narrow-gap semiconductors: an application to Zirconium Pentatelluride ZrTe5
• Observation of a Hidden Hole-Like Band Approaching the Fermi Level in K-Doped Iron Selenide Superconductor
• Nonlinear charge transport properties in chiral tellurium
• Mechanism of charge transfer/disproportionation in LnCu3Fe4O12 (Ln: Lanthanides)
• Tight-binding model and ab initio calculation of silicene with strong spin-orbit coupling in low-energy limit
• Quantum transport in a compensated semimetal W2As3 with nontrivial Z2 indices
• Maximally localized Wannier functions within the (L)APW+LO method
• Plasmon-Phonon Hybridization in Doped Semiconductors from First Principles
• Hybridization and spin-orbit coupling effects in quasi-one-dimensional spin-1/2 magnet Ba3Cu3Sc4O12
• Charge-spin-orbital Fluctuations in Mixed Valence Spinels: Comparative Study of AlV2O4 and LiV2O4
• Model-mapped random phase approximation to evaluate superconductivity in the fluctuation exchange approximation from first principles
• Electronic structures and multi-orbital models of La${}_3$Ni${}_2$O${}_7$ thin films at ambient pressure
• Hidden robust presence of a hole Fermi surface in a heavily electron doped iron based superconductor LaFe${}_2$As${}_2$
• Frustrated charge density wave and quasi-long-range bond-orientational order in the magnetic kagome FeGe
• Charge ordering as the driving mechanism for superconductivity in rare-earth nickel oxides
• Spin and orbital ordering in bilayer Sr${}_3$Cr${}_2$O${}_7$
• First-principles study on the bulk and two-dimensional structures of AMnBi(A =K, Rb, Cs)-family materials
• Hybrid Halide Perovskites: Fundamental Theory and Materials Design
• Electronic structure in a rare-earth based nodal-line semimetal candidate PrSbTe
• Contrasting Ferromagnetism in Pyrite FeS${}_2$ Induced by Chemical Doping versus Electrostatic Gating
• Role of chemical disorder in tuning the Weyl points in vanadium doped Co${}_2$TiSn
• Thermodynamic electric quadrupole moments of nematic phases from first-principles calculation
• Itinerant magnetism of chromium under pressure: a DFT+DMFT study
• Higher dimensional Wannier functions of multi-parameter Hamiltonians
• Quantum Valley and Sub-valley Hall Effect in the Large Angle Twisted Bilayer Graphene
• Possible counterintuitive enhancement of superconductivity in ladder-type cuprates by longitudinal compression
• Observation of the topological Dirac fermions and surface states in superconducting BaSn3
• Co-existence of Topological Non-trivial and Spin Gapless Semiconducting Behavior in MnPO${}_4$: A Composite Quantum Compound
• Magnetic hourglass fermions: from exhaustive symmetry conditions to high-throughput materials predictions
• The Three-Dimensional Electronic Structure of LiFeAs: Strong-coupling Superconductivity and Topology in the Iron Pnictides
• A robust weak topological insulator in a bismuth halide Bi4Br2I2
• Unconventional Surface State Pairs in a High-Symmetry Lattice with Anti-ferromagnetic Band-folding
• Band gap formation in commensurate twisted bilayer graphene/hBN moiré lattices
• Hybrid-order topology in unconventional magnets of Eu-based Zintl compounds with surface-dependent quantum geometry
• Novel magnetic topological insulator FeBi${}_2$Te${}_4$ with controllable topological quantum phase
• Field-tunable Weyl points and large anomalous Hall effects in degenerate magnetic semiconductor EuMg${}_2$Bi${}_2$
• First principles study of topological phase in chains of $3d$ transition metals
• Catalogue of Flat-Band Stoichiometric Materials
• Material-dependent screening of Coulomb interaction in single-layer cuprates
• Unified First-Principles Study of the Anomalous Hall Effect Based on Exact Muffin-Tin Orbitals
• Superconductivity in the nodal-line compound La${}_3$Pt${}_3$Bi${}_4$
• Including many-body effects into the Wannier-interpolated quadratic photoresponse tensor
• Population Analysis with Wannier Orbitals
• Fingerprints of spin-current physics on magnetoelectric response in the spin-$1/2$ magnet Ba${}_2$CuGe${}_2$O${}_7$
• Large Fermi-arc and robust Weyl semimetal phase in Ag${}_2$S
• Electrical tuning of the magnetic properties of 2D magnets: the case of ${\mathrm{Cr}}_2{\mathrm{Ge}}_2{\mathrm{Te}}_6$
• Unraveling the unusually high electrical conductivity of the delafossite metal PdCoO${}_2$
• Scalable, ab initio protocol for quantum simulating SU($N$)$\times$U(1) Lattice Gauge Theories
• First-principles study of LaOPbBiS${}_3$ and its analogous compounds as thermoelectric materials
• First principle calculations of conductance within plane wave basis set via nonorthogonal Wannier-type atomic orbitals
• Optical properties of LaNiO3 films tuned from compressive to tensile strain
• Fermi surface, pressure-induced antiferromagnetic order, and superconductivity in FeSe
• Scaling of intrinsic domain wall magneto-resistance with confinement in electromigrated nanocontacts
• Quasi-One-Dimensional Higher-Order Topological Insulators
• Thermoelectric performance of materials with Cu$C{h}_4$ ($Ch=$ S, Se) tetrahedra: Similarities and differences among their low-dimensional electronic structure from first principles
• ${\sigma }_h$ symmetry and electron-phonon interaction in two-dimensional crystalline systems
• PdSe2 based field-effect transistors
• Topotaxial Mutual-Exchange Growth of Magnetic Zintl Eu${}_3$In${}_2$As${}_4$ Nanowires with Axion Insulator Classification
• Mass Acquisition of Dirac Fermions in Bi4I4 by Spontaneous Symmetry Breaking
• Dispersive dark excitons in van der Waals ferromagnet CrI3
• Higher-order topological superconductivity in a topological metal 1T${}^{\prime }$-MoTe${}_2$
• Green function theory of orbital magnetic moment of interacting electrons in solids
• Interface tool from Wannier90 to RESPACK: wan2respack
• Topological transitions by magnetization rotation in kagome monolayers of ferromagnetic Weyl semimetal Co-based shandite
• Correlation-driven electronic nematicity in the Dirac semimetal BaNiS2
• Pressure Effect on Band Inversion in AECd2As2
• Fermi surface anisotropy in plasmonic metals increases the potential for efficient hot carrier extraction
• A Local Quantum Phase Transition in YFe${}_2$Al${}_{10}$
• First-principles band structure and FLEX approach to the pressure effect on $T_c$ of the cuprate superconductors
• Relativistic response and novel spin-charge plasmon at the Tl/Si(111) surface
• The evolution of Weyl nodes in Ni doped thallium niobate pyrochlore Tl${}_{2-x}$Ni${}_x$Nb${}_2$O${}_7$
• Understanding the large shift photocurrent of WS${}_2$ nanotubes: A comparative analysis with monolayers
• On the impact of strain on the electronic properties of InAs/GaSb quantum well systems
• First-Principles Calculation of Hubbard U for Terbium Metal under High Pressure
• First-principles study on the electrical resistivity in zirconium dichalcogenides with multi-valley bands: mode-resolved analysis of electron-phonon scattering
• Valence skipping, internal doping and site-selective Mott transition in PbCoO${}_3$ under pressure
• Optimally Localized Wannier Functions for 2D Chern Insulators
• Magnetic structures and electronic properties of cubic-pyrochlore ruthenates from first principles
• Ab initio calculation for electronic structure and optical property of tungsten carbide in a TiCN-based cermet for solar thermal applications
• Effects of Structural Distortions on the Electronic Structure of T-type Transition Metal Dichalcogenides
• Impact of chemical disorder on magnetic exchange interactions in L1${}_0$-FeNi (tetrataenite)
• Realizing multiband states with ultracold dipolar quantum simulators
• Effect of electron correlations on spin excitation bandwidth in Ba${}_{0.75}$K${}_{0.25}$Fe${}_2$As${}_2$ as seen via time-of-flight inelastic neutron scattering
• Evolution of the Fermi surface of arsenic through the rhombohedral to simple-cubic phase transition: a Wannier interpolation study
• Electronic structure and open-orbit Fermi surface topology in isostructural semimetals NbAs${}_2$ and W${}_2$As${}_3$ with extremely large magnetoresistance
• Fully filling-controlled pyrochlore ruthenates: emergent ferromagnetic-metal state and geometrical Hall effect
• Spread balanced Wannier functions: Robust and automatable orbital localization
• 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
• Topological Nontrivial Phase in Hexagonal Antiperovskites A3BiB (A=Ba,Sr; B=P,N)
• Automatic, high-order, and adaptive algorithms for Brillouin zone integration
• In-plane electric polarization of bilayer graphene nanoribbons by interlayer bias voltage
• Three-orbital study on the orbital distillation effect in the high Tc cuprates
• Boson Slave Solver (BoSS) v1.1
• Novel $J_{\mathrm{eff}}$=3/2 Metallic Phase and Unconventional Superconductivity in GaTa${}_4$Se${}_8$
• Type-II Dirac line node in strained Na3N
• Giant Crystal Hall Effect in Collinear Antiferromagnetic $\gamma$-FeMn
• Wannier Diagram and Brown-Zak Fermions of Graphene on Hexagonal Boron-Nitride
• Microscopic theory of a superconducting gap in the quasi-one-dimensional organic conductor (TMTSF)${}_2$ClO${}_4$: Model derivation and two-particle self-consistent analysis
• Electric polarization and its quantization in one-dimensional non-Hermitian chains
• Unprotected edge modes in quantum spin Hall insulator candidate materials
• Shift photoconductivity in the Haldane model
• Flat bands and magnetism in $\mathbf{F}{\mathbf{e}}_4\mathbf{GeT}{\mathbf{e}}_2$ and $\mathbf{F}{\mathbf{e}}_5\mathbf{GeT}{\mathbf{e}}_2$ due to bipartite crystal lattices
• Interfacial-state coupling induced topological phase transitions in SnTe (110) thin film
• Switchable in-plane anomalous Hall effect by magnetization orientation in monolayer ${\mathrm{Mn}}_3{\mathrm{Si}}_2{\mathrm{Te}}_6$
• Dome structure in pressure dependence of superconducting transition temperature for HgBa${}_2$Ca${}_2$Cu${}_3$O${}_8$ -- Studies by $ab$ $initio$ low-energy effective Hamiltonian
• Band Structure and Fermi Surface Nesting in $LaS{b}_2$
• Insulating Half-Heusler TmPdSb with Unusual Band Order and Metallic Surface States
• Strong charge and spin fluctuations in La${}_2$O${}_3$Fe${}_2$Se${}_2$
• Symmetry-adapted closest Wannier modeling based on complete multipole basis set
• Giant coercivity and enhanced intrinsic anomalous Hall effect at vanishing magnetization in a compensated kagome ferrimagnet
• Theoretical study on the correlation between the spin fluctuation and $T_c$ in the isovalent-doped 1111 iron-based superconductors
• Universally optimizable strategy for magnetic gaps towards high-temperature quantum anomalous Hall states via magnetic-insulator/topological-insulator building-blocks
• Structural phase transitions and superconductivity in the Heusler intermetallics $X$Pd${}_2$Sn ($X$ = Ti, Zr, Hf)
• Generalized Wannier functions: a comparison of molecular electric dipole polarizabilities
• Bulk Superconductivity in the Dirac Semimetal TlSb
• Electronic correlations in vanadium chalcogenides: BaVSe3 versus BaVS3
• Effective interaction for vanadium oxyhydrides Sr${}_{n+1}$V${}_n$O${}_{2n+1}$H${}_n$ ($n=1$ and $n\to \infty$): A constrained-RPA study
• Ab-initio calculation of the Hubbard $U$ and Hund exchange $J$ in local moment magnets: The case of Mn-based full Heusler compounds
• Structural, electronic and topological properties of 3D TmBi compound
• Nonreciprocal charge transport in polar Dirac metals with tunable spin-valley coupling
• Anomalous Hall signatures of nonsymmorphic nodal lines in doped chromium chalcospinel CuCr${}_2$Se${}_4$
• Realizing robust large-gap quantum spin Hall state in 2D HgTe monolayer on insulating substrate
• Symmetry-driven anisotropic coupling effect in antiferromagnetic topological insulator: Mechanism for high-Chern-number quantum anomalous Hall state
• Supercell Wannier functions and a faithful low-energy model for Bernal bilayer graphene
• Electronic origin of spin-phonon coupling effect in transition-metal perovskites
• Intertwined Space-Time Symmetry, Orbital Magnetism and Dynamical Berry Curvature in a Circularly Shaken Optical Lattice
• Orbital-selective correlations and renormalized electronic structure in LiFeAs
• Compact Wannier Functions in One Dimension
• Unconventional topological phase transition from semimetal to insulator in SnBi2Te4: Role of anomalous thermal expansion
• A SIR epidemic model for citation dynamics
• Altermagnetic Weyl node-network semimetals protected by spin symmetry
• Geometrical Nonlinear Hall Effect Induced by Lorentz Force
• Unexpected changes in the band structure within AFM1 state of CeBi
• Wannier-based implementation of the coherent potential approximation with applications to Fe-based transition-metal alloys
• Symmetric Helmholtz Fermi-surface harmonics for an optimal representation of anisotropic quantities on the Fermi surface: Application to the electron-phonon problem
• First-principles molecular transport calculation for the benzenedithiolate molecule
• Materials discovery acceleration by using condition generative methodology
• Prediction of $\mathrm{TiRhAs}$ as a Dirac Nodal Line Semimetal via First-Principles Calculations
• First-Principles Design of Halide-Reduced Electrides: Magnetism and Topological Phases
• Electron-phonon coupling and superconductivity in LiB${}_{1+x}$C${}_{1-x}$
• Paramagnon dispersion and damping in doped Na${}_x$Ca${}_{2-x}$CuO${}_2$Cl${}_2$
• Monte Carlo study of cuprate superconductors in a four-band $d$-$p$ model: Role of orbital degrees of freedom
• Shubnikov-de Haas and de Haas-van Alphen oscillations in topological semimetal CaAl4
• Understanding the re-entrant superconducting phase diagram of an iron-pnictide Ca${}_4$Al${}_2$O${}_6$Fe${}_2$(As${}_{1-x}$P${}_x$)${}_2$
• Unveiling the interplay of magnetic order and electronic band structure on the evolution of anomalous Hall effect in MnPtGa single crystal
• Quantifying the stability of the anion ordering in SrVO${}_2$H
• Valley-dependent electronic properties in two-dimensional altermagnetic iron-based transition metal chalcogenides
• Ab initio GW calculation for organic compounds (TMTSF)2PF6
• Electronic and spin dynamics in the insulating iron pnictide NaFe${}_{0.5}$Cu${}_{0.5}$As
• Complex Fermiology and Electronic Structure of Antiferromagnet EuSnP
• Direct observation of distinct minibands in moiré superlattices
• Linear magnetoresistance with a universal energy scale in a strong-coupling superconductor
• DFT+DMFT with natural atomic orbital projectors
• Unconventional superconductivity originating from disconnected Fermi surfaces in the iron-based compound
• Wannier interpolation of one-particle Green's functions from coupled-cluster singles and doubles (CCSD)
• Construction of low-energy symmetric Hamiltonians and Hubbard parameters for twisted multilayer systems using ab-initio input
• Chiral phononic and electronic edge modes of EuPtSi
• SrPd, a candidate material with extremely large magnetoresistance
• Observation of momentum-dependent charge density wave gap in a layered antiferromagnet GdTe3
• Comparative study of the compensated semi-metals LaBi and LuBi : A first-principles approach
• Effect of on-site Coulomb repulsion on ferromagnetic fluctuations in heavily over-doped cuprates
• Spin-dependent interactions in orbital-density-dependent functionals: non-collinear Koopmans spectral functionals
• Data analysis of $ab$ $initio$ effective Hamiltonians in iron-based superconductors $\unicode{x2014}$ Construction of predictors for superconducting critical temperature
• Comparative analysis of methods for calculating Hubbard parameters using cRPA
• Individually tunable tunnelling coefficients in optical lattices using local periodic driving
• Topological transition in Pb1-xSnxSe using Meta-GGA
• Topological Nature of Orbital Chern Insulators
• Seebeck Effect of Dirac Electrons in Organic Conductors under Hydrostatic Pressure Using a Tight-Binding Model Derived from First Principles
• Localised Wannier functions in metallic systems
• Inversion and Tunability of Van Hove Singularities in $A$V${}_3$Sb${}_5$ ($A$ = K, Rb, and Cs) kagome metals
• Competing magnetic fluctuations and orders in a multiorbital model of doped SrCo${}_2$As${}_2$
• Polarization textures in crystal supercells with topological bands
• Type-II Dirac Nodal Lines in double-kagome-layered CsV${}_8$Sb${}_{12}$
• Linear-in-Frequency Optical Conductivity over a broad range in the three-dimensional Dirac semimetal candidate Ir${}_2$In${}_8$Se
• Driving force for martensitic transformation in Ni${}_2$Mn${}_{1+x}$Sn${}_{1-x}$
• Electronic structure of heavy fermion system CePt2In7 from angle-resolved photoemission spectroscopy
• Dynamical Heterogeneity in Supercooled Water and its Spectroscopic Fingerprints
• Universal excitonic superexchange in spin-orbit-coupled Mott insulators
• Spin-orbit coupling, minimal model and potential Cooper-pairing from repulsion in BiS${}_2$-superconductors
• Topotactical Hydrogen Induced Single-Band $d$-wave Superconductivity in La${}_2$NiO${}_4$
• Possible signature of broken symmetry state near the quantum critical point in P doped BaFe${}_2$As${}_2$: A Raman spectroscopy study
• Mirror Chern numbers in the hybrid Wannier representation
• Accurate projected augmented wave datasets for BaFe${}_2$As${}_2$
• Nonlinear Transport Signatures of Hidden Symmetry Breaking in a Weyl Altermagnet
• Unique Dirac and Triple point fermiology in simple transition metals and their binary alloys
• Giant Enhancement of Superconductivity in Zr Point Contacts
• Interlayer couplings in cuprates: structural origins, analytical forms, and structural estimators
• Topological Descendants of Multicritical EuTl2
• Efficient construction of maximally localized photonic Wannier functions: locality criterion and initial conditions
• Spin-orbit entangled moments and magnetic exchange interactions in cobalt-based honeycomb magnets BaCo${}_2$($X$O${}_4$)${}_2$ ($X$ = P, As, Sb)
• Facilitating field-free perpendicular magnetization switching with a Berry curvature dipole in a Weyl semimetal
• Bilayer honeycomb lattice with ultracold atoms: Multiple Fermi surfaces and incommensurate spin density wave instability
• The magnetic exciton of EuS revealed by resonant inelastic x-ray scattering
• Correcting Delocalization Error in Materials with Localized Orbitals and Linear-Response Screening
• Magnetic interactions and excitations in SrMnSb${}_2$
• Universal Chemical Formula Dependence of $Ab$ $Initio$ Low-Energy Effective Hamiltonian in Single-Layer Carrier Doped Cuprate Superconductors -- Study by Hierarchical Dependence Extraction Algorithm
• Design and Predict Tetragonal van der Waals Layered Quantum Materials of MPd${}_5$I${}_2$ (M=Ga, In and 3$d$ Transition Metals)
• Semiconducting Electronic Structure of the Ferromagnetic Spinel $\mathbf{Hg}{\mathbf{Cr}}_2{\mathbf{Se}}_4$ Revealed by Soft-X-Ray Angle-Resolved Photoemission Spectroscopy
• Rationalizing doping and electronic correlations in LaFe${}_2$As${}_2$
• Charge Orders in Fully Intercalated Bilayer TaSe${}_2$: Dependence on Interlayer Stacking and Intercalation Sites
• Layered Topological Antiferromagnetic Metal at Room Temperature -- YbMn${}_2$Ge${}_2$
• Robust Wannierization including magnetization and spin-orbit coupling via projectability disentanglement
• Trigonal warping effects on optical properties of anomalous Hall materials
• Quasi-one-dimensional Spin Dynamics in a Molecular Spin Liquid System
• Electronic signatures of successive itinerant, magnetic transitions in hexagonal La2Ni7
• Orbital anomalous Hall effect in the few-layer Weyl semimetal TaIrTe4
• Correlation stabilized ferromagnetic MnRuAs with distorted kagome lattice
• A topological Hund nodal line antiferromagnet
• Stacking-Dependent Van Hove Singularity Shifts in Three-Dimensional Charge Density Waves of Kagome Metals AV${}_3$Sb${}_5$ (A = K, Rb, Cs)
• Band structures under non-Hermitian periodic potentials: Connecting nearly-free and bi-orthogonal tight-binding models
• Pressure driven Weyl-topological insulator phase transition in Weyl semimetal SrSi${}_2$
• Anomalous magnetic exchange in a dimerized quantum-magnet composed of unlike spin species
• Unremovable linked nodal structures protected by crystalline symmetries in stacked bilayer graphene with Kekulé texture
• Converging tetrahedron method calculations for the nondissipative parts of spectral functions
• Band crossings in honeycomb-layered transition metal compounds
• Chemical physics of superconductivity in layered yttrium carbide halides from first principles
• Anisotropic Penetration Depths of Corner States in a Higher-Order Topological Insulator
• First-Principles study of an S = 1 quasi-1D quantum molecular magnetic material
• Real-space study of the optical absorption in alternative phases of silicon
• Ab initio quantum transport in AB-stacked bilayer penta-silicene using atomic orbitals
• Non-degenerate valleys in the half-metallic ferromagnet Fe/WS${}_2$
• Controlling topology through targeted composite symmetry manipulation in magnetic systems
• Possible Realization of Kitaev Spin Liquids in van der Waals Heterostructures of $\alpha$-RuCl${}_3$ and Cr$X_3$ ($X$=Cl and I)
• Symmetry-based classification of exact flat bands in single and bilayer moiré systems
• Grid-Free Evaluation of Phonon-Limited Electronic Relaxation Times and Transport Properties
• Topological nontrivial berry phase in altermagnet CrSb
• Unconventional band splitting of CeSb in the devil's staircase transition
• An Air-Stable and Atomically Thin Graphene/Gallium Superconducting Heterostructure
• Anomalous Fermi pockets on Hund's metal surface of Sr2RuO4 induced by the correlation-enhanced spin-orbit coupling
• Variational formulation for Wannier functions with entangled band structure
• Observation of unexpected band splitting and magnetically-induced band structure reconstruction in TbTi${}_3$Bi${}_4$
• Topological semimetal phases in a family of monolayer X3YZ6 (X=Nb,Ta, Y=Si,Ge,Sn, Z=S,Se,Te) with abundant nodal lines and nodes
• Linear magneto-conductivity as a DC probe of time-reversal symmetry breaking
• Wannier Functions Dually Localized in Space and Energy
• Construction of optimized tight-binding models using \textit{ab initio} Hamiltonian: Application to monolayer $2H$-transition metal dichalcogenides
• Deep-learning atomistic semi-empirical pseudopotential model for nanomaterials
• Electronic properties and surface states of RbNi${}_2$Se${}_2$
• Optical detection of bond-dependent and frustrated spin in the two-dimensional cobalt-based honeycomb antiferromagnet Cu3Co2SbO6
• Low temperature phase of AuSn${}_4$ induced by the van der Waals interactions
• Nanowire design by deep learning for energy efficient photonic technologies
• Observation of anisotropic dispersive dark exciton dynamics in CrSBr
• Pressure-induced collapse of ferromagnetism in Nickel
• Giant Nonlinear Hall Effect in Twisted Bilayer WTe2
• Superconductivity, valence-skipping and topological crystalline metal in AgSnSe${}_2$
• Material Optimization of Potential High-$T_{\text{c}}$ Superconducting Single-layer Cuprates
• Magnetic, transport and topological properties of Co-based shandite thin films
• Theoretical study on the possibility of high $T_c$ s$\pm$-wave superconductivity in the heavily hole-doped infinite layer nickelates
• Quantified Degeneracy, Entropy and Metal-Insulator Transition in Complex Transition-Metal Oxides
• Winterface: An Interface from Wannier90 to Quantum Transport
• Electronic Structure of a Nodal Line Semimetal Candidate TbSbTe
• Computing Floquet quasienergies in finite and extended systems: Role of electromagnetic and quantum-geometric gauges
• Electronic band structure from quasiparticle interference and Landau quantization in WTe${}_2$
• Guest-induced phase transition leads to polarization enhancement in MHyPbCl3
• MoireStudio: A Universal Twisted Electronic Structure Calculation Package
• Giant Room-Temperature Third-Order Electrical Transport in a Thin-Film Altermagnet Candidate
• Pressure-Induced Metal-Insulator and Paramagnet-Altermagnet Transitions in Rutile OsO2 Single Crystals
• Field manipulation of Weyl modes in an ideal Dirac semimetal
• Dirac Dispersions and Fermi Surface Nesting in LaCuSb${}_2$
• Illuminating the Bragg intersections as roots of Dirac nodal lines and high-order van Hove singularities
• Plane-wave many-body corrections to the conductance in bulk tunnel junctions
• Dirac topological insulator in the d${}_{z^2}$ manifold of a honeycomb oxide
• Strong Electron-Phonon Interaction and Colossal Magnetoresistance in EuTiO${}_3$
• Disentanglement via entanglement: A unified method for Wannier localization
• Polarization-dependent excitons and plasmon activity in nodal-line semimetal ZrSiS
• Electronic Structure of ${\mathrm{Sr}}_{1-y}{\mathrm{Ca}}_y\mathrm{F}{\mathrm{e}}_2({\mathrm{As}}_{1-x}{\mathrm{P}}_x{)}_2$ ($x$ = 0.25, $y$ = 0.08) Revealed by Angle-Resolved Photoemission Spectroscopy
• Systematic study of superconductivity in few-layer $T_d$-MoTe${}_2$
• Two-orbital view on the origin of the material dependence of Tc in the single-layer cuprates
• Spin dynamics in itinerant antiferromagnet SrCr${}_2$As${}_2$
• Spin-Orbit Coupling Effect on the Seebeck Coefficient in Dirac Electron Systems in $\alpha$-(BETS)${}_2$I${}_3$
• Momentum-Resolved Electronic Structure and Orbital Hybridization in the Layered Antiferromagnet CrPS${}_4$
• Transport properties of molecular junctions from many-body perturbation theory
• Unconventional Fractional Phases in Multi-Band Vortexable Systems
• First-principles study of bulk stacking, $J_{\mathrm{eff}}$ picture, magnetic Hamiltonian, $g$ factors, and structural distortions of $\alpha$-RuCl${}_3$
• Multiple types of spin textures and robust valley physics in MP${}_2$X${}_6$
• Orbital-selective spin-triplet superconductivity in infinite-layer LaNiO${}_2$
• Electronic band structure of a nodal line semimetal candidate ErSbTe
• Optimization of Ab-Initio Based Tight-Binding Models
• Efficient calculation of magnetocrystalline anisotropy energy using symmetry-adapted Wannier functions
• Metal-to-insulator transition in Pt-doped TiSe${}_2$ driven by emergent network of narrow transport channels
• Ferromagnetism in graphene traced to an antisymmetric orbital combination of involved electronic states
• Possible Pairing Symmetry of BaPtAs${}_{1-x}$Sb${}_x$ with an Ordered Honeycomb Network
• Fractional Wannier Orbitals and Tight-Binding Gauge Fields for Kitaev Honeycomb Superlattices with Flat Majorana Bands
• Graphyne as a second-order and real Chern topological insulator in two dimensions
• Pressure-induced superconductivity and topological phase transitions in the topological nodal-line semimetal SrAs3
• Disorder-mediated linear and nonlinear magnetotransport in the charge-density-wave material $\mathrm{T}{\mathrm{a}}_2\mathrm{NiS}{\mathrm{e}}_7$
• Mid-infrared monocrystalline interference coatings with excess optical loss below 10 ppm
• A weak topological insulator state in quasi-one-dimensional superconductor TaSe${}_3$
• Intrinsic Berry Curvature Driven Anomalous Hall and Nernst Effect in Co${}_2$MnSn
• Theoretical analysis of the origin of the double-well band dispersion in the CuO double chains of Pr${}_2$Ba${}_4$Cu${}_7$O${}_{15-\delta }$ and its impact on superconductivity
• Tracking the local order parameter through the Hubbard exciton decoherence time in the Mott-Hubbard insulator LaVO3
• Anisotropic Magnetic and Transport Properties of RAlGe (R = Y, Gd-Tm, Lu)
• Semiconductor Bloch equations in Wannier gauge with well-behaved dephasing
• Termination dependence of the surface states in Pb${}_2$Pd
• Magnetic correlation effects by the topological zero mode in a hydrogenated graphene vacancy $V_{111}$
• Revealing the intrinsic electronic structure and complex fermiology of YRu2Si2 using angle-resolved photoemission spectroscopy
• All-electrical switching of spin texture in a strain-tunable 2D Janus ferroelectric altermagnet
• Chern insulators and topological flat bands in cavity-embedded kagome systems
• Wavefunction-Free Approach for Predicting Nonlinear Responses in Weyl Semimetals
• Modeling high-order harmonic generation in quantum dots using a real-space tight-binding approach
• Electronic structure of zaykovite Rh${}_3$Se${}_4$, prediction and analysis of physical properties of related materials: Pd${}_3$Se${}_4$, Ir${}_3$Se${}_4$, and Pt${}_3$Se${}_4$
• Exact expression for the Berry connection in the projection gauge
• Magnetoresistance in ZrSi$X$ ($X=$ S, Se, Te) nodal-line semimetals
• Designer three-dimensional electronic bands in asymmetric transition metal dichalcogenide heterostructures
• Symmetry-protected topological polarons
• First-principles study of magnetic interactions in FeGe
• Wavefunction-based method for excited-state electron correlations in periodic systems - application to polymers
• CoRuTiGe: A Possible Spin Gapless Semiconductor
• Mass enhancement and metal-nonmetal transition driven by d-f hybridization in perovskites La1-xPrxCuO3
• Helmholtz Fermi Surface Harmonics: an efficient approach for treating anisotropic problems involving Fermi surface integrals
• The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations
• Shaping Maximally Localized Wannier Functions via Discrete Adiabatic Transport
• Shift current conductivity in monolayer SnS: a tight-binding analysis
• Nitrogen-tailored quasiparticle energy gaps of polyynes
• Three-dimensional spin susceptibility in Ba${}_{0.75}$K${}_{0.25}$Fe${}_2$As${}_2$: Out-of-plane modulation revealed by neutron spectroscopy and theoretical modeling
• Band structure of organic-ion-intercalated (EMIM)${}_x$FeSe superconductor
• Enhanced superconductivity in atomically thin noble metals: From quantum confinement to interface-induced Lifshitz transition
• Giant-exchange-driven Vectorial Control of a Minimal Topological Magnet in Eu3In2As4
• Exploiting $\vartheta -$functions for the identification of topological materials
• Phase-Space Approach to Wannier Pairing and Bogoliubov Orbitals in Square-Octagon Lattices
• Localized-itinerant dichotomy and unconventional magnetism in SrRu${}_2$O${}_6$
• Large bandgap quantum anomalous hall insulator in a designer ferromagnet-topological insulator-ferromagnet heterostructure
• Reduced Wannier representation for topological bands
• Calculation of Berry curvature using nonorthogonal atomic orbitals
• Robust large-gap topological insulator phase in transition-metal chalcogenide ZrTe${}_4$Se
• Orbital Description of Landau Levels
• Quantized Spin Hall Effect in Three-Dimensional Nodal-Ring Semimetal: Geometric Scaling and Symmetry-Engineered Spin Response
• Enabling accurate first-principle calculations of electronic properties with a corrected k.p scheme