Wannier90 as a community code: new features and applications

Abstract

Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electronic-structure codes thanks to its independence from the basis sets representing these Bloch states. In the past few years the development of Wannier90 has transitioned to a community-driven model; this has resulted in a number of new developments that have been recently released in Wannier90 v3.0. In this article we describe these new functionalities, that include the implementation of new features for wannierisation and disentanglement (symmetry-adapted Wannier functions, selectively-localised Wannier functions, selected columns of the density matrix) and the ability to calculate new properties (shift currents and Berry-curvature dipole, and a new interface to many-body perturbation theory); performance improvements, including parallelisation of the core code; enhancements in functionality (support for spinor-valued Wannier functions, more accurate methods to interpolate quantities in the Brillouin zone); improved usability (improved plotting routines, integration with high-throughput automation frameworks), as well as the implementation of modern software engineering practices (unit testing, continuous integration, and automatic source-code documentation). These new features, capabilities, and code development model aim to further sustain and expand the community uptake and range of applicability, that nowadays spans complex and accurate dielectric, electronic, magnetic, optical, topological and transport properties of materials.

26 pages, 8 figures

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• Spin-orbit coupling induced Van Hove singularity in proximity to a Lifshitz transition in Sr${}_4$Ru${}_3$O${}_{10}$
• Dissipative Transport and Phonon Scattering Suppression via Valley Engineering in Single-Layer Antimonene and Arsenene Field-Effect Transistors
• Microscopic Origin of the Electric Dzyaloshinskii-Moriya Interaction
• Towards a theory of surface orbital magnetization
• Electron transport and scattering mechanisms in ferromagnetic monolayer Fe${}_3$GeTe${}_2$
• Hidden, one-dimensional, strongly nested, and almost half-filled Fermi surface in Ba${}_2$CuO${}_{3+y}$ superconductors
• Self-regulated ligand-metal charge transfer upon lithium ion de-intercalation process from LiCoO2 to CoO2
• Unusual anisotropic magnetoresistance due to magnetization-dependent spin-orbit interactions
• On the nature of quasiparticle interference in three dimensions
• The Iterated Projected Position Algorithm for Constructing Exponentially Localized Generalized Wannier Functions for Periodic and Non-Periodic Insulators in Two Dimensions and Higher
• Phonon-assisted Auger-Meitner Recombination in Silicon from First Principles
• Electronic noise of warm electrons in semiconductors from first-principles
• Spin-orbit correlations and exchange-bias control in twisted Janus dichalcogenide multilayers
• Thermal disorder and phonon softening in the ferroelectric phase transition of lead titanate
• Efficient anisotropic Migdal-Eliashberg calculations with the Intermediate Representation basis and Wannier interpolation
• Giant Magneto-Optical Schäfer-Hubert Effect in Two-Dimensional van der Waals Antiferromagnets \textit{M}PS${}_3$ (\textit{M}=Mn, Fe, Ni)
• Grapheayne: a class of low-energy carbon allotropes with diverse optoelectronic and topological properties
• Dirac nodal lines in the quasi-one-dimensional ternary telluride TaPtTe${}_5$
• Kramers nodal lines in intercalated TaS${}_2$ superconductors
• First demonstration of tuning between the Kitaev and Ising limits in a honeycomb lattice
• Superconductivity with a Violation of Pauli Limit and Evidences for Multigap in $\eta$-Carbide type Ti${}_4$Ir${}_2$O
• Role of chemical pressure on the electronic and magnetic properties of spin-1/2 kagome mineral averievite
• Nonlinear thermoplasmonics in graphene nanostructures
• Frustrated charge density wave and quasi-long-range bond-orientational order in the magnetic kagome FeGe
• Role of chemical disorder in tuning the Weyl points in vanadium doped Co${}_2$TiSn
• Spin-dependent optical excitations in LiFeO2
• Stability-superconductivity map for compressed Na-intercalated graphite
• At the verge of topology: vacancy-driven quantum spin Hall in trivial insulators
• The Three-Dimensional Electronic Structure of LiFeAs: Strong-coupling Superconductivity and Topology in the Iron Pnictides
• Electronic structure of the highly conductive perovskite oxide SrMoO${}_3$
• Hidden interplay of current-induced spin and orbital torques in bulk Fe${}_3$GeTe${}_2$
• Excitonic Instability in Ta2Pd3Te5 Monolayer
• Magnetic hourglass fermions: from exhaustive symmetry conditions to high-throughput materials predictions
• Electronic structure in a rare-earth based nodal-line semimetal candidate PrSbTe
• Charge ordering as the driving mechanism for superconductivity in rare-earth nickel oxides
• High-throughput screening of Weyl semimetals
• A robust weak topological insulator in a bismuth halide Bi4Br2I2
• Competition between d-wave superconductivity and magnetism in uniaxially strained Sr2RuO4
• Ferroelasticity tunable altermagnets
• Interplay between breathing-mode distortions and magnetic order in rare-earth nickelates from $ab$ $initio$ magnetic models
• Spin-neutral currents for spintronics
• Helical magnetic state in the vicinity of the pressure-induced superconducting phase in MnP
• Field-tunable Weyl points and large anomalous Hall effects in degenerate magnetic semiconductor EuMg${}_2$Bi${}_2$
• Nonlinear Hall effect from long-lived valley-polarizing relaxons
• First principles study of topological phase in chains of $3d$ transition metals
• Closing in on possible scenarios for infinite-layer nickelates: comparison of dynamical mean-field theory with angular-resolved photoemission spectroscopy
• Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compounds
• When Energy and Information Revolutions Meet 2D Janus
• Including many-body effects into the Wannier-interpolated quadratic photoresponse tensor
• Unified First-Principles Study of the Anomalous Hall Effect Based on Exact Muffin-Tin Orbitals
• A microscopic Kondo lattice model for the heavy fermion antiferromagnet CeIn${}_3$
• Two-phonon scattering in non-polar semiconductors: a first-principles study of warm electron transport in Si
• Observation of superconductivity and its enhancement at the charge density wave critical point in LaAgSb${}_2$
• Superexchange and spin-orbit coupling in monolayer and bilayer chromium trihalides
• Spin splitting and spin Hall conductivity in buckled monolayers of the group 14: First-principles calculations
• Switchable Giant Bulk Photocurrents and Photo-spin-currents in Monolayer PT-symmetric Anti-ferromagnet MnPSe3
• Electron correlations in the kagome flat band metal $\mathrm{CsC}{\mathrm{r}}_3\mathrm{S}{\mathrm{b}}_5$
• First-principles calculations of electrical conductivities of edge-modified graphene nanoribbons: strain effect
• High-throughput calculations of spin Hall conductivity in non-magnetic 2D materials
• Laser-induced charge and spin photocurrents at BiAg${}_2$ surface: a first principles benchmark
• Electronic and Thermal Properties of ${\text{GeTe/Sb}}_2{\text{Te}}_3$ Superlattices by ab-initio Approach: Impact of Van der Waals Gaps on Vertical Lattice Thermal Conductivity
• Bosonic fractional quantum Hall conductance in shaken honeycomb optical lattices without flat bands
• Machine learning for accuracy in density functional approximations
• Topological Superconductivity in Monolayer T${}_{\text{d}}$-MoTe${}_2$
• Controllable Spin Current in van der Waals Ferromagnet Fe3GeTe2
• Phonon screening of excitons in atomically thin semiconductors
• Light-induced anomalous Hall conductivity in massive 3D Dirac semimetal Co${}_3$Sn${}_2$S${}_2$
• Phonon-limited carrier mobilities and Hall factors in 4H-SiC from first principles
• Magnetic properties of half metal from the paramagnetic phase: DFT+DMFT study of exchange interactions in CrO${}_2$
• Interface tool from Wannier90 to RESPACK: wan2respack
• Optical properties of LaNiO3 films tuned from compressive to tensile strain
• Dominant orbital magnetization in the prototypical altermagnet MnTe
• Disordered charge density waves in the kagome metal FeGe
• Many-body theory of phonon-induced spin relaxation and decoherence
• Optical conductivity and resistivity in a four-band model for ZrTe${}_5$ from ab-initio calculations
• Orbital-excitation-dominated magnetization dissipation and quantum oscillation of Gilbert damping in Fe films
• Quantum fluctuations lead to glassy electron dynamics in the good metal regime of electron doped KTaO3
• Anatomy of the band structure of the newest apparent near-ambient superconductor LuH${}_{3-x}$N${}_x$
• Single-site DFT+DMFT for vanadium dioxide using bond-centered orbitals
• Magnetic Bulk Photovoltaic Effect: Strong and Weak Field
• Momentum-Resolved Signatures of Carrier Screening Effects on Electron-Phonon Coupling in MoS${}_2$
• Unprotected quadratic band crossing points and quantum anomalous Hall effect in FeB2 monolayer
• Effect of geometry on magnetism of Hund's metals: A case study with BaRuO${}_3$
• First-principles study on the electrical resistivity in zirconium dichalcogenides with multi-valley bands: mode-resolved analysis of electron-phonon scattering
• Electronic transport computation in thermoelectric materials: From ab initio scattering rates to nanostructures
• Engineering Interlayer Hybridization in Energy Space via Dipolar Overlayers
• 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
• Accurate modeling of FeSe with screened Fock exchange and Hund's metal correlations
• Kagome KMn${}_3$Sb${}_5$ metal: Magnetism, lattice dynamics, and anomalous Hall conductivity
• Spin-Hall effect in topological materials: Evaluating the proper spin current in systems with arbitrary degeneracies
• Magnetic properties of monolayer, multilayer, and bulk CrTe${}_2$
• Understanding the large shift photocurrent of WS${}_2$ nanotubes: A comparative analysis with monolayers
• Intrinsic and extrinsic anomalous transport properties of Heusler ferromagnets Fe${}_2$CoAl and Fe${}_2$NiAl from first principles
• Effective one-band models for the 1D cuprate Ba${}_{2-x}$Sr${}_x$CuO${}_{3+\delta }$
• Nature of the photo-induced metallic state in monoclinic VO${}_2$
• Spontaneous in-plane anomalous Hall response observed in a ferromagnetic oxide
• Probing magnetic orbitals and Berry curvature with circular dichroism in resonant inelastic X-ray scattering
• Magnetism-induced second-order nonlinear optical responses in multiferroic BiFeO${}_3$
• GW effects on the topology of type-II Dirac cones in NiTe${}_2$, PtSe${}_2$ and PtTe${}_2$
• Symmetry-adapted closest Wannier modeling based on complete multipole basis set
• Nonperturbative self-consistent electron-phonon spectral functions and transport
• First-principles design of ambient-pressure Mg${}_x$B${}_2$C${}_2$ and Na${}_x$BC superconductors
• Flat bands and distinct density wave orders in correlated Kagome superconductor CsCr${}_3$Sb${}_5$
• Insulating Half-Heusler TmPdSb with Unusual Band Order and Metallic Surface States
• Optical anisotropy of the kagome magnet FeSn: Dominant role of excitations between kagome and Sn layers
• MXene Fe2C as a promising candidate for the 2D XY ferromagnet
• BerryEasy: A GPU enabled python package for diagnosis of nth-order and spin-resolved topology in the presence of fields and effects
• Electronic structure of fullerene nanoribbons
• Calculation of screened Coulomb interaction parameters for the charge-disproportionated insulator CaFeO${}_3$
• Tensorized orbitals for computational chemistry
• Emergent superconductivity in doped ferroelectric hafnia
• 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
• Shift photoconductivity in the Haldane model
• Signatures of Hund Metal and finite-frequency nesting in Sr${}_2$RuO${}_4$ Revealed by Electronic Raman Scattering
• Nodal line resonance generating the giant anomalous Hall effect of Co${}_3$Sn${}_2$S${}_2$
• Hole doping as an efficient route to increase the Curie temperature in monolayer CrI${}_3$
• The type-I antiferromagnetic Weyl semimetal InMnTi${}_2$
• Theoretical analysis of single-ion anisotropy in $d^3$ Mott insulators
• Pressure-induced superconductivity reentrant in transition metal dichalcogenide TiSe2
• Charge ordering mechanism in silver fluoride AgF${}_2$
• Thermal fluctuations and carrier localization induced by dynamic disorder in MAPbI3 described by a first-principles based tight-binding model
• Giant Crystal Hall Effect in Collinear Antiferromagnetic $\gamma$-FeMn
• Room temperature spin-orbit torque efficiency in sputtered low-temperature superconductor delta-TaN
• Second-order topological magneto-optical effects in noncoplanar antiferromagnets
• Gate-tunable imbalanced Kane-Mele model in encapsulated bilayer jacutingaite
• Dynamics of van der Waals Charge Qubit in 2D Bilayers: Ab initio Quantum Transport and Qubit Measurement
• Atomically-thin metallic Si and Ge allotropes with high Fermi velocities
• Symmetry-driven anisotropic coupling effect in antiferromagnetic topological insulator: Mechanism for high-Chern-number quantum anomalous Hall state
• Unconventional topological phase transition from semimetal to insulator in SnBi2Te4: Role of anomalous thermal expansion
• Generation of Pure Spin Current with Insulating Antiferromagnetic Materials
• Probing hidden Mott gap and incommensurate charge modulation on the polar surfaces of PdCrO${}_2$
• Impurity effect on Bogoliubov Fermi surfaces: Analysis based on iron-based superconductors
• Decoding the DC and optical conductivities of disordered MoS${}_2$ films: an inverse problem
• Software implementation for calculating the Chern and $Z_2$ topological invariants with WIEN2k all-electron density functional package
• Fermi surface of magnetic kagome compound GdV6Sn6 investigated using de Haas van Alphen Oscillations
• On the effects of strain, defects, and interactions on the topological properties of HfTe5
• Epitaxial binding and strain effects of monolayer stanene on the Al${}_2$O${}_3$(0001) surface
• Choosing Tight-Binding Models for Accurate Optoelectronic Responses
• Symmetric Helmholtz Fermi-surface harmonics for an optimal representation of anisotropic quantities on the Fermi surface: Application to the electron-phonon problem
• First-Principles Design of Halide-Reduced Electrides: Magnetism and Topological Phases
• Chiral magnetism, lattice dynamics, and anomalous Hall conductivity in the novel V${}_3$AuN antiferromagnetic antiperovskite
• Persistent spin textures, altermagnetism and charge-to-spin conversion in metallic chiral crystals TM${}_3$X${}_6$
• Altermagnetic Weyl node-network semimetals protected by spin symmetry
• Giant Anisotropic Magnetoresistance in Magnetic Monolayers CrPX3 (X = S, Se, Te) due to symmetry breaking between the in-plane and out-of-plane crystallographic axes
• Anomalous Hall signatures of nonsymmorphic nodal lines in doped chromium chalcospinel CuCr${}_2$Se${}_4$
• Nonreciprocal charge transport in polar Dirac metals with tunable spin-valley coupling
• Photocurrents of charge and spin in single-layer Fe${}_3$GeTe${}_2$
• Magic angle of Sr${}_2$RuO${}_4$: Optimizing correlation-driven superconductivity
• Real Chern insulators in two-dimensional altermagnetic Fe${}_2$S${}_2$O and Fe${}_2$Se${}_2$O
• Wannier-based implementation of the coherent potential approximation with applications to Fe-based transition-metal alloys
• Observation of spin splitting in the surface electronic structure of antiferromagnet NdBi
• A complementary screening for quantum spin Hall insulators in 2D exfoliable materials
• Enhancement of superconductivity on the verge of a structural instability in isovalently doped $\beta$-ThRh${}_{1-x}$Ir${}_x$Ge
• Intrinsic and extrinsic anomalous transport properties in noncollinear antiferromagnetic Mn${}_3$Sn from first-principle calculations
• Phonon-mediated superconductivity in the Sb-square-net compound LaCuSb${}_2$
• Observation of momentum-dependent charge density wave gap in a layered antiferromagnet GdTe3
• Electron-phonon vertex correction effect in superconducting H3S
• First principle prediction of structural distortions in the cuprates and their impact on the electronic structure
• Thermal robustness of the quantum spin Hall phase in monolayer WTe${}_2$
• Topological electronic states in holey graphyne
• Complex Fermiology and Electronic Structure of Antiferromagnet EuSnP
• Vacancy-induced tunable Kondo effect in twisted bilayer graphene
• Engineering chiral topological superconductivity in twisted Ising superconductors
• BinPo: An open-source code to compute the band structure of two-dimensional electron systems
• Realization of nodal ring semimetal in pressurized black phosphorus
• Photo-induced insulator-metal transition in paramagnetic (V${}_{1-x}$Cr${}_x$)${}_2$O${}_3$
• Unveiling the interplay of magnetic order and electronic band structure on the evolution of anomalous Hall effect in MnPtGa single crystal
• Pressure-Induced Structural and Dielectric Changes in Liquid Water at Room Temperature
• Epitaxial growth and transport properties of a metallic altermagnet CrSb on a GaAs (001) substrate
• Ferromagnetic state with large magnetic moments realized in epitaxially strained Sr3Ru2O7 films
• Compressing Hamiltonians with ab initio downfolding for simulating strongly-correlated materials on quantum computers
• 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
• Valley-polarization and stable triplet exciton formation in 2D lateral heterostrcuture of hBN-kagome and graphene
• Manipulation of the magnetic state of a porphyrin-based molecule on gold: From Kondo to quantum nanomagnet via the charge fluctuation regime
• Quantum many-body solver using artificial neural networks and its applications to strongly correlated electron systems
• Manipulation of topology by electric field in breathing kagome lattice
• Inverse Faraday effect in 3d, 4d, and 5d transition metals
• Fermi surface reconstruction and enhanced spin fluctuations in strained La${}_3$Ni${}_2$O${}_7$ on LaAlO${}_3$(001) and SrTiO${}_3$(001)
• Phonon-limited carrier transport in the Weyl semimetal TaAs
• Higher-order Hall response arises from octupole order and scalar spin chirality in a noncollinear antiferromagnet
• First principles studies of the electronic and structural properties of the rutile VO${}_2$(110) surface and its oxygen-rich terminations
• Vibrational dynamics of CO on Pd(111) in and out of thermal equilibrium
• THz range Faraday rotation in the Weyl Semimetal Candidate $\mathrm{C}{\mathrm{o}}_2\mathrm{TiGe}$
• Enhancement of spin mixing conductance by $s$-$d$ orbital hybridization in heavy metals
• Discovery and Synthesis of a Family of Boride Altermagnets
• Pressure tuning of competing interactions on a honeycomb lattice
• Anomalously high supercurrent density in a two-dimensional topological material
• Interlayer couplings in cuprates: structural origins, analytical forms, and structural estimators
• Origin of interlayer exciton-phonon coupling in 2D heterostructures
• RKKY Interactions and Multipole Order in Ab initio Wannier Model of CeCoSi
• Electronic reconstruction and interface engineering of emergent spin fluctuations in compressively strained La${}_3$Ni${}_2$O${}_7$ on SrLaAlO${}_4$(001)
• H-wave -- A Python package for the Hartree-Fock approximation and the random phase approximation
• Competing magnetic fluctuations and orders in a multiorbital model of doped SrCo${}_2$As${}_2$
• Cubic C${}_{20}$: An intrinsic superconducting carbon allotrope
• Emergent impervious band crossing in the bulk in topological nodal line semimetal ZrAs${}_2$
• A possible spin Jahn-Teller material: ordered pseudobrookite FeTi2O5
• Implications of the electron-phonon coupling in CuPb${}_9$(PO${}_4$)${}_6$O for superconductivity: an \textit{ab initio} study
• Strain-induced two-dimensional topological crystalline insulator
• Doping asymmetry and layer-selective metal-insulator transition in trilayer K${}_{3+x}$C${}_{60}$
• Large spontaneous Hall effect with flexible domain control in an antiferromagnetic material TaMnP
• Non-trivial topology in rare-earth monopnictides from dimensionality reduction
• Ideal Spin-Orbit-Free Dirac Semimetal and Diverse Topological Transitions in Pr${}_8$CoGa${}_3$ Family
• Photogalvanic Shift Currents in BiFeO3 --LaFeO3 Superlattices
• Goodenough-Kanamori-Anderson rules in 2D magnet: A chemical trend in MCl2 with M=V, Mn, and Ni
• Light-induced Orbital and Spin Magnetism in $3d$, $4d$, and $5d$ Transition Metals
• Strength of the Hubbard potential and its modification by breathing distortion in ${\text{BaBiO}}_3$
• $\text{Ab initio}$ Materials Design of Superconductivity in $d^9$ Nickelates
• Low-temperature transport in high-conductivity correlated metals: a density-functional plus dynamical mean-field study of cubic perovskites
• Quantum geometric bounds in spinful systems with trivial band topology
• Valley-dependent giant orbital moments and transport feature in rhombohedral graphene multilayers
• Peculiar magnetic and magneto-transport properties in a non-centrosymmetric self-intercalated van der Waals ferromagnet Cr5Te8
• Symmetry-controlled SrRuO3/SrTiO3/SrRuO3 magnetic tunnel junctions:Spin polarization and its relevance to tunneling magnetoresistance
• Anomalous Circularly Polarized Light Emission induced by the Optical Berry Curvature Dipole
• Topology of SmB6 revisited by means of topological quantum chemistry
• Anomalous magnetic exchange in a dimerized quantum-magnet composed of unlike spin species
• Dissecting van der Waals interactions with Density Functional Theory -- Wannier-basis approach
• Stacking-Dependent Van Hove Singularity Shifts in Three-Dimensional Charge Density Waves of Kagome Metals AV${}_3$Sb${}_5$ (A = K, Rb, Cs)
• Robust Wannierization including magnetization and spin-orbit coupling via projectability disentanglement
• Electronic structure and minimal models for flat and corrugated CuO monolayers: an ab initio study
• Enhancement of the Thermoelectric Figure of Merit in the Dirac Semimetal Cd${}_3$As${}_2$ by Band-Structure and -Filling Control
• Layered Topological Antiferromagnetic Metal at Room Temperature -- YbMn${}_2$Ge${}_2$
• Correlation stabilized ferromagnetic MnRuAs with distorted kagome lattice
• X-ray free-electron laser observation of giant and anisotropic magnetostriction in $\beta$-O${}_2$ at 110 Tesla
• Identification of soft modes in amorphous Al${}_2$O${}_3$ via first-principles
• Rationalizing doping and electronic correlations in LaFe${}_2$As${}_2$
• Converging tetrahedron method calculations for the nondissipative parts of spectral functions
• Anomalous transient blueshift in the internal stretch mode of CO/Pd(111)
• Strontium Ferrite Under Pressure: Potential Analogue to Strontium Ruthenate
• Semiconducting Electronic Structure of the Ferromagnetic Spinel $\mathbf{Hg}{\mathbf{Cr}}_2{\mathbf{Se}}_4$ Revealed by Soft-X-Ray Angle-Resolved Photoemission Spectroscopy
• Impact of strong electronic correlations on altermagnets: the case of NiS2
• Non-relativistic linear Edelstein effect in helical EuIn2As2
• Magnetic interactions and excitations in SrMnSb${}_2$
• MateriApps LIVE! and MateriApps Installer: Environment for starting and scaling up materials science simulations
• Superconducting topological Dirac semimetals: $P6/m$-Si${}_6$ and $P6/m$-NaSi${}_6$
• Enhanced Spin Hall Ratio in Two-Dimensional Semiconductors
• On quasi-nodal spheres and the spin Hall effect: the case of YH3 and CaTe
• IrRep: symmetry eigenvalues and irreducible representations of ab initio band structures
• Domain Control by Adjusting Anisotropic Stress in Pyrochlore Oxide Cd2Re2O7
• Topological States in Chevrel Phase Materials from First-principle Calculations
• Spin and current transport in the robust half-metallic magnet $c$-CoFeGe
• Interlayer superexchange in bilayer chromium trihalides
• Wannier-Function-Based Approach to Coupled Exciton-Phonon-Photon Dynamics in Two-Dimensional Semiconductors
• Topological and superconducting properties of two-dimensional C6-2x(BN)x biphenylene network: a first-principles investigation
• Instability of Pa$\overline{3}$ Cs${}_3$C${}_{60}$ at ambient pressure and superconducting state of the FCC phase
• Study on Susceptibilities of Superconductors BaPtSb and BaPtAs with Honeycomb Structure
• First-principle based Floquet engineering of solids in the velocity gauge
• Field-free perpendicular magnetization switching by altermagnet with collinear spin current
• Electronic structure, spin-orbit interaction and electron-phonon coupling of triangular adatom lattices on semiconductor substrates
• Laser-induced torques in spin spirals
• (110) Facet of MgTe Zinc Blende Semiconductor: A Holy Grail for Modern Spintronics
• Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles
• Symmetry-based classification of exact flat bands in single and bilayer moiré systems
• Correcting Delocalization Error in Materials with Localized Orbitals and Linear-Response Screening
• Effects of Homogeneous Doping on Electron-Phonon Coupling in SrTiO3
• Room temperature charge density wave in a tetragonal polymorph of Gd2Os3Si5 and study of its origin in the RE2T3X5 (RE = Rare earth, T = transition metal, X = Si, Ge) series
• Giant non-reciprocal band structure effect in a multiferroic material
• Flat Band Generation through Interlayer Geometric Frustration in Intercalated Transition Metal Dichalcogenides
• High-fidelity electronic structure and properties of InSb: $G_0{W}_0$ and Bayesian-optimized hybrid functionals and DFT+$U$ approaches
• Probing moiré electronic structures through quasiparticle interference
• Magneto-optical Kerr effect in pump-probe setups
• Internal consistency of multi-tier $GW$+EDMFT
• Wannier Functions Dually Localized in Space and Energy
• Surface Reconstructions in Thin-Films of Magnetic Topological Insulator MnBi${}_2$Te${}_4$
• DiracBilinears.jl: A package for computing Dirac bilinears in solids
• Beyond-quasiparticle transport with vertex correction: self-consistent ladder formalism for electron-phonon interactions
• Spin-orbit torques in strained PtMnSb from first principles
• Unraveling energy flow mechanisms in semiconductors by ultrafast spectroscopy: Germanium as a case study
• Optical detection of bond-dependent and frustrated spin in the two-dimensional cobalt-based honeycomb antiferromagnet Cu3Co2SbO6
• Oxygen sublattice disorder and valence state modulation in infinite-layer nickelate superlattices
• Large circular photogalvanic effect in the noncentrosymmetric magnetic Weyl semimetal CeAlSi
• Construction of optimized tight-binding models using \textit{ab initio} Hamiltonian: Application to monolayer $2H$-transition metal dichalcogenides
• Theoretical study of orbital torque: Dependence on ferromagnet species and nonmagnetic layer thickness
• Weyl nodes and Kondo interaction in noncentrosymmetric semimetals RGaGe (R=La, Ce and Pr) with long Fermi arcs
• Reexamining Circular Dichroism in Photoemission From a Topological Insulator
• Mixed-configuration approximation for multiorbital systems out of equilibrium
• Guest-induced phase transition leads to polarization enhancement in MHyPbCl3
• Splitting of electronic spectrum in paramagnetic phase of itinerant ferromagnets and altermagnets
• Quantum oscillation in Hopf-link semimetals
• In-plane magnetization orientation driven topological phase transition in OsCl${}_3$ monolayer
• Signatures of valley drift in the diversified band dispersions of bright, gray, and dark excitons in MoS2 monolayers under uni-axial strains
• Robust purely optical signatures of Floquet states in laser-dressed crystals
• Electronic band structure from quasiparticle interference and Landau quantization in WTe${}_2$
• Frustrated network of indirect exchange paths between tetrahedrally coordinated Co in Ba2CoO4
• Electronic layer decoupling driven by density-wave order in La${}_4$Ni${}_3$O${}_{10}$
• Orthorhombic distortion drives orbital ordering in an antiferromagnetic 3$d^1$ Mott insulator
• Modifying electronic and structural properties of 2D van der Waals materials via cavity quantum vacuum fluctuations: A first-principles QEDFT study
• Discovery of nodal-line superconductivity in chiral crystals
• Electronic Structure of a Nodal Line Semimetal Candidate TbSbTe
• Computing Floquet quasienergies in finite and extended systems: Role of electromagnetic and quantum-geometric gauges
• Low temperature phase of AuSn${}_4$ induced by the van der Waals interactions
• Anomalous Fermi pockets on Hund's metal surface of Sr2RuO4 induced by the correlation-enhanced spin-orbit coupling
• Multiplet Effects in the Electronic Correlation of One-Dimensional Magnetic Transition-Metal Oxides on Metals
• Robust Orbital-Selective Flat Bands in Transition-Metal Oxychlorides
• Multiferroic kinks and spin-flop transition in Ni${}_2$InSbO${}_6$ from first principles
• Exchange interactions in itinerant magnets: the effects of local particle-hole irreducible vertex corrections and SU(2) symmetry of Hund interaction
• Dynamical Approach to Realize Room-Temperature Superconductivity in LaH${}_{10}$
• Momentum-Resolved Electronic Structure and Orbital Hybridization in the Layered Antiferromagnet CrPS${}_4$
• Chiral symmetry and magnetism in a 3D Kagome lattice: RPt${}_2$B (R = La and Nd) prototype crystals
• Approximating Maximally Localized Wannier Functions with Position Scaling-Eigenfunction
• Frequency-Dependent Superconducting States From the Two-Time Linear Response Theory: Application To Sr${}_2$RuO${}_4$
• Berry curvature induced valley Hall effect in non-encapsulated hBN/Bilayer graphene heterostructure aligned with near-zero twist angle
• Electronic band structure of a nodal line semimetal candidate ErSbTe
• Efficient calculation of magnetocrystalline anisotropy energy using symmetry-adapted Wannier functions
• Chromium chalcohalide Janus monolayer ferromagnets with perpendicular magnetic anisotropy and high Curie temperature
• Systematic study of superconductivity in few-layer $T_d$-MoTe${}_2$
• Higher-order topological insulators in two-dimensional antiferromagnetic and altermagnetic chromium-based group-IV chalcogenides
• Enhanced Anomalous Nernst Effect in the Ferromagnetic Kondo Lattice CeCo2As2
• Two-dimensional Intrinsic Janus Structures: Design Principle and Anomalous Nonlinear Optics
• First-principles study of bulk stacking, $J_{\mathrm{eff}}$ picture, magnetic Hamiltonian, $g$ factors, and structural distortions of $\alpha$-RuCl${}_3$
• Logarithmic Criticality in Transverse Thermoelectric Conductivity of the Ferromagnetic Topological Semimetal CoMnSb
• Designing a polymerized phenalenyl tessellation molecule to realize a super-honeycomb antiferromagnetic S = 3/2 spin system
• First-principles study of the electronic structure of CaKRu${}_4$P${}_4$
• Inductive detection of inverse spin-orbit torques in magnetic heterostructures
• Systematic evolution of superconducting pairing strength and Seebeck coefficients in correlated infinite-layer La${}_{1-x}$Sr${}_x$NiO${}_2$
• Topological Electronic Structure and Transport Properties of the Distorted Rutile-type WO${}_2$
• Exploring epitaxial structures for electrically pumped perovskite lasers: a study of CsPb(Br,I)${}_3$ based on the \textit{ab initio} Bethe-Salpeter equation
• OnionVQE Optimization Strategy for Ground State Preparation on NISQ Devices
• Eightfold Degenerate Dirac Nodal Line in Collinear Antiferromagnet Mn${}_5$Si${}_3$
• Reentrant topological phase in half-Heusler compounds
• Multiple types of spin textures and robust valley physics in MP${}_2$X${}_6$
• Interplay between surface Dirac and Rashba states specific for topologically nontrivial van der Waals superlattices
• Quantum geometry in low-energy linear and nonlinear optical responses of magnetic Rashba semiconductor (Ge,Mn)Te
• Superconductivity in W3Re2C with chiral structure
• Unconventional Fractional Phases in Multi-Band Vortexable Systems
• Topological quantum switch and controllable quasi 1D wires in antimonene
• Topological Metal-Insulator Transition within the Ferromagnetic state
• Intrinsic Topological Weyl Phase Transition Induced by a Magnetostructural Transformation in a Kagome Magnet
• 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
• Possible Pairing Symmetry of BaPtAs${}_{1-x}$Sb${}_x$ with an Ordered Honeycomb Network
• Giant Kohn anomaly and chiral phonons in the charge density wave phase of 1H-NbSe${}_2$
• Impact of the out-of-plane conductivity on spin transport evaluation in a van der Waals material
• Dynamical control of Coulomb interactions and Hubbard bands in monolayer 1T-TaS${}_2$
• Electron correlation in semiconductors and insulators via symbolic regression
• Derivation of low-energy Hamiltonians for heavy-fermion Materials
• First-principles predictions of carrier mobility with record accuracy using GW perturbation theory
• Ferroelectric switchable altermagnetic-like compensated ferrimagnets with charge ordering
• Topological $p_z$-wave nodal-line superconductivity with flat surface bands in the AH${}_x$Cr${}_3$As${}_3$ (A=Na, K, Rb, Cs) superconductors
• Shaping Maximally Localized Wannier Functions via Discrete Adiabatic Transport
• Bond-Length-Driven Magnetic Transition in Quasi-One-Dimensional CrSb$X_3$ ($X$=S, Se)
• Flat Topological Nodal Lines in Heavy-Fermion Compound CeCoGe${}_3$
• Engineering Hubbard models with gated two-dimensional moiré systems
• Engineering of Ferroic Orders in Thin Films by Anionic Substitution
• Revealing the intrinsic electronic structure and complex fermiology of YRu2Si2 using angle-resolved photoemission spectroscopy
• Importance of Non-Adiabatic Effects on Kohn Anomalies in 1D metals
• Valley-dependent electron-phonon scattering in thermoelectric semimetal Ta${}_2$PdSe${}_6$
• Orbital enhanced intrinsic nonlinear planar Hall effect for probing topological phase transition in CuTlSe${}_2$
• Ambient-Pressure Organic Dirac Electron State in $\alpha$-(BETS)${}_2$AuCl${}_2$
• Spin-orbit driven $J_{eff}=1/2$ magnetism in a d${}^7$ triangular-lattice monolayer cobaltate
• Electronic and topological properties of the van der Waals layered superconductor PtTe
• Coexisting electronic smectic liquid crystal and superconductivity in a Si square-net semimetal
• 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
• Chern insulators and topological flat bands in cavity-embedded kagome systems
• Correlation-driven origin of shallow electron pocket in Co${}_{1/3}$TaS${}_2$ revealed by ARPES and cluster perturbation theory
• Altermagnetism of ultrathin CrSb slabs
• In-plane Antiferromagnetism in Ferromagnetic Kagome Semimetal Co3Sn2S2
• Physical Pictures for Quasisymmetry in Crystals
• Construction of the spectral function from non-commuting spectral moment matrices
• First-Principles Calculation of Superconducting $T_c$ in Superhard B-C-N Metals
• Engineering correlated Dirac fermions and flat bands on SiC with transition-metal adatom lattices
• Growth and hydrostatic-pressure study of a type-II superconductor Bi${}_2$Ta${}_3$S${}_6$ single crystal
• Charge disproportionation as a possible mechanism towards polar antiferromagnetic metal in molecular orbital crystal
• Strain-triggered high-temperature superconducting transition in two-dimensional carbon allotrope
• Correlated Dirac semimetal states in nonsymmorphic MIrO${}_3$ (M=Sr, Ba and Ca)
• General, Strong Impurity-Strength Dependence of Quasiparticle Interference
• From Density Functional Theory to Spin Hamiltonians: Magnetism in $d^5$ Honeycomb Compound OsCl${}_3$
• All-electrical switching of spin texture in a strain-tunable 2D Janus ferroelectric altermagnet
• Nonlocal and nonlinear plasmonics in atomically thin heterostructures
• Two-dimensional helical superconductivity and gapless superconducting edge modes in the 1T${}^{\prime }$-WS${}_2$/2H-WS${}_2$ heterophase bilayer
• Sensor free, self regulating thermal switching via anomalous Ettingshausen effect and spin reorientation in DyCo5
• Modeling high-order harmonic generation in quantum dots using a real-space tight-binding approach
• Possible high thermoelectric power factor in alkali-metal-intercalated BC${}_3$: anisotropic multiple valleys originating from the van Hove singularity of graphene
• Chiral orbital/spin textures and Edelstein effects in monolayer Janus TMDs
• Theory of ab initio downfolding with arbitrary range electron-phonon coupling
• Symmetry-forbidden intraband transitions leading to ultralow Gilbert damping in van der Waals ferromagnets
• Orbital Description of Landau Levels
• Magnetization-Tunable Topological Phase Transitions in Ferromagnetic Kagome Monolayers of Co${}_3$X${}_3$Y${}_2$ ($X=\mathrm{Sn},\mathrm{Pb}$; $Y=\mathrm{S},\mathrm{Se}$)
• Altermagnetism and Weak Magnetism in the Insulating Distorted Perovskite Antiferromagnet NaOsO${}_3$
• Bridging constrained random-phase approximation and linear response theory for computing Hubbard parameters
• Character of Doped Holes in Nd${}_{1-x}$Sr${}_x$NiO${}_2$
• Accessing quasi-flat $\text{f}$-bands to harvest large Berry curvature in NdGaSi
• Magnetotransport in Topological Materials and Nonlinear Hall Effect via First-Principles Electronic Interactions and Band Topology
• Phase-Space Approach to Wannier Pairing and Bogoliubov Orbitals in Square-Octagon Lattices
• Super Moiré Domain Tessellations, Sliding Ferroelectricity, and Reconfigurable Quantum Dot Arrays in Twisted Trilayer Hexagonal Boron Nitride
• Photoemission angular distribution beyond the single wavevector description of photoelectron final states
• Phonons Drive the Topological Phase Transition in Quasi-One-Dimensional Bi${}_4$I${}_4$
• Ab initio study on the possible magnetic topological semimetallic state in MnMg${}_2$O${}_4$}
• Giant Enhancement of Solid Solubility in Monolayer BNC Alloys by Selective Orbital Coupling
• Intrinsic spin accumulation in the magnetic spin Hall effect
• Strain Effects on Auger-Meitner Recombination in Silicon
• Surfaces and interfaces of infinite-layer nickelates studied by dynamical mean-field theory
• Local-moment magnetism in Mn-based pnictides
• Excitonic optical absorption in strained monolayer CrSBr
• Termination dependence of the surface states in Pb${}_2$Pd
• Ab initio study of magnetoresistance effect in $\mathrm{M}{\mathrm{n}}_3\mathrm{Sn}/\mathrm{MgO}/\mathrm{M}{\mathrm{n}}_3\mathrm{Sn}$ antiferromagnetic tunnel junction
• Accelerated Discovery of Topological Conductors for Nanoscale Interconnects
• Electronic Properties and Interlayer Interactions in Antimony Oxide Homo- and Heterobilayers
• Ising spin ladders of orthopyroxene CoGeO${}_3$
• Quasi-nodal lines in rhombohedral magnetic materials
• Mass enhancement and metal-nonmetal transition driven by d-f hybridization in perovskites La1-xPrxCuO3
• Evolution from Topological Dirac Metal to Flat-band-Induced Antiferromagnet in Layered KxNi4S2 (0<=x<=1)
• The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations
• Quantum Christoffel Nonlinear Magnetization
• Quantitative Description of Strongly Correlated Materials by Combining Downfolding Techniques and Tensor Networks
• Symmetry-protected topological polarons
• 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${}_4$
• Controlling Ultrafast Excitations in Germanium:The Role of Pump-Pulse Parameters and Multi-Photon Resonances