Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions

Abstract

We present Wannier90, a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with other bands. The formalism works by minimising the total spread of the MLWF in real space. This done in the space of unitary matrices that describe rotations of the Bloch bands at each k-point. As a result, Wannier90 is independent of the basis set used in the underlying calculation to obtain the Bloch states. Therefore, it may be interfaced straightforwardly to any electronic structure code. The locality of MLWF can be exploited to compute band-structure, density of states and Fermi surfaces at modest computational cost. Furthermore, Wannier90 is able to output MLWF for visualisation and other post-processing purposes. Wannier functions are already used in a wide variety of applications. These include analysis of chemical bonding in real space; calculation of dielectric properties via the modern theory of polarisation; and as an accurate and minimal basis set in the construction of model Hamiltonians for large-scale systems, in linear-scaling quantum Monte Carlo calculations, and for efficient computation of material properties, such as the anomalous Hall coefficient. Wannier90 is freely available under the GNU General Public License from http://www.wannier.org/

Submitted to Computer Physics Communications

References in corpus (4)

• Ab initio calculation of the anomalous Hall conductivity by Wannier interpolation
• Exponential localization of Wannier functions in insulators
• Spectral and Fermi surface properties from Wannier interpolation
• Dynamical mean-field theory using Wannier functions: a flexible route to electronic structure calculations of strongly correlated materials

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• Strong Correlations, Strong Coupling and s-wave Superconductivity in Hole-doped BaFe2As2 Single Crystals
• Normal state of Nd${}_{1-x}$Sr${}_x$NiO${}_2$ from self-consistent $GW$+EDMFT
• Observation of Flat Band, Dirac Nodal Lines and Topological Surface States in Kagome Superconductor CsTi${}_3$Bi${}_5$
• Magnetic Anisotropy in Spin-3/2 with Heavy Ligand in Honeycomb Mott Insulators: Application to CrI${}_3$
• Two-Dimensional Group-IV Chalcogenide Si2Te2 film: A New Quantum Spin Hall Insulator with Sizable Band Gap
• Nodal Line Spin-gapless Semimetals and High-quality Candidate Materials
• How Compressed Hydrides Produce Room Temperature Superconductivity
• Spectral signatures of the surface anomalous Hall effect in magnetic axion insulators
• Gate-Tunable Reversible Rashba-Edelstein Effect in a Few-Layer Graphene/2H-TaS2 Heterostructure at Room Temperature
• The Role of Shift Vector in High-Harmonic Generation from Non-Centrosymmetric Topological Insulators under Strong Laser Fields
• Quasiparticle band structure and optical properties of rutile GeO${}_2$, an ultra-wide-band-gap semiconductor
• Intrinsic Nonlinear Spin Magnetoelectricity in Centrosymmetric Magnets
• Rigorous definition of oxidation states of ions in solids
• Orbital-driven Rashba effect in a binary honeycomb monolayer AgTe
• Structural and configurational properties of nanoconfined monolayer ice from first principles
• Exchange mechanism for electron paramagnetic resonance of individual adatoms
• Intrinsic Ferromagnetism in Electrenes
• A new paradigm for the quantum spin Hall effect at high temperatures
• Magnon straintronics in the 2D van der Waals ferromagnet CrSBr from first-principles
• Large and Controllable Spin-Valley Splitting in Two-Dimensional WS2/h-VN Heterostructure
• Orbital Magneto-Nonlinear Anomalous Hall Effect in Kagome Magnet Fe${}_3$Sn${}_2$
• Optical Weights and Waterfalls in Doped Charge Transfer Insulators: an LDA+DMFTStudy of LSCO
• Low-Energy Effective Hamiltonian and the Surface States of Ca_3PbO
• Two dimensional topological insulators with tunable band gaps: HgTe and HgSe monolayers
• Tunable Quantum Spin Hall Effect via Strain in two-Dimensional Arsenene Monolayer
• Automated high-throughput Wannierisation
• Optical properties of the infinite-layer La${}_{1-x}$Sr${}_x$NiO${}_2$ and hidden Hund's physics
• Second Order Topological Insulator State in Hexagonal Lattices and its Abundant Material Candidates
• Similarities and differences between nickelate and cuprate films grown on a SrTiO${}_3$ substrate
• Limited ferromagnetic interactions in monolayers of MPS${}_3$ (M=Mn, Ni)
• Phonon collapse and van der Waals melting of the 3D charge density wave of VSe${}_2$
• Effective model and pairing tendency in bilayer Ni-based superconductor La${}_3$Ni${}_2$O${}_7$
• Giant Spin-valley Polarization and Multiple Hall Effect in Functionalized Bi Monolayers
• Dual nature of the ferroelectric and metallic state in LiOsO${}_3$
• Prediction of Weyl semimetal, AFM topological insulator, nodal line semimetal, and Chern insulator phases in Bi2MnSe4
• Role of direct exchange and Dzyaloshinskii-Moriya interactions in magnetic properties of graphene derivatives: C${}_2$F and C${}_2$H
• Graphene-like Dirac states and Quantum Spin Hall Insulators in the square-octagonal MX2 (M=Mo, W; X=S, Se, Te) Isomers
• Pressure-induced Topological and Structural Phase Transitions in an Antiferromagnetic Topological Insulator
• Topological quantum catalyst: the case of two-dimensional traversing nodal line states associated with high catalytic performance for hydrogen evolution reaction
• Topological magnetic materials of the (MnSb${}_2$Te${}_4$)$\cdot$(Sb${}_2$Te${}_3$)${}_n$ van der Waals compounds family
• Spin state of negative charge-transfer material SrCoO3
• Signatures for half-metallicity and nontrivial surface states in a Kagome-lattice magnetic Weyl semimetal Co${}_3$Sn${}_2$S${}_2$
• Observation of electronic nematicity driven by three-dimensional charge density wave in kagome lattice KV${}_3$Sb${}_5$
• Large anomalous Hall and Nernst effect from nodal line symmetry breaking in Fe${}_2$MnX (X=P,As,Sb)
• Oxygen holes and hybridization in the bismuthates
• Colossal switchable photocurrents in topological Janus transition metal dichalcogenides
• Topological Weyl and Node-Line Semimetals in Ferromagnetic Vanadium-Phosphorous-Oxide $\beta$-V${}_2$OPO${}_4$ Compound
• Tensile Strained Gray Tin: a New Dirac Semimetal for Observing Negative Magnetoresistance with Shubnikov-de-Haas Oscillation
• Laser-induced torques in metallic ferromagnets
• Electron transport through metal/MoS2 interfaces: edge- or area-dependent process?
• Abrupt change in the energy gap of superconducting Ba1-xKxFe2As2 single crystals with hole doping
• Hybrid functionals within the all-electron FLAPW method: implementation and applications of PBE0
• Shallow Valence Band of Rutile GeO${}_2$ and P-type Doping
• Two Dimensional Antiferromagnetic Chern Insulator NiRuCl6
• Ab-initio calculation of the effective on-site Coulomb interaction parameters for half-metallic magnets
• Band Structure and Spin-Orbital Texture of the (111)-KTaO3 Two-Dimensional Electron Gas
• General DFT++ method implemented with projector augmented waves: Electronic structure of SrVO${}_3$ and the Mott Transition in Ca${}_{2-x}$Sr${}_x$RuO${}_4$
• First-principles calculations of the superconducting properties in Li-decorated monolayer graphene within the anisotropic Migdal-Eliashberg formalism
• High $n$-type thermoelectric power factor and efficiency in Ba${}_2$BiAu from a highly dispersive band
• Universal Optical Control of Chiral Superconductors and Majorana Modes
• Intrinsic Nonlinear Planar Hall Effect
• Theory of the Dirac Half Metal and Quantum Anomalous Hall Effect in Mn Intercalated Epitaxial Graphene
• Topological tuning in three-dimensional Dirac semimetals
• Tailoring Bulk Photovoltaic Effects in Magnetic Sliding Ferroelectric Materials
• Characterization of topological band structures away from the Fermi level by anomalous Nernst measurements
• Emergent superconductivity in two-dimensional NiTe${}_2$ crystals
• Symmetry-enforced topological nodal planes at the Fermi surface of a chiral magnet
• Sensitive dependence of pairing symmetry on Ni-$e_g$ crystal field splitting in the nickelate superconductor La${}_3$Ni${}_2$O${}_7$
• Ferromagnetic Weyl Fermions in Two-Dimensional Layered Electride Gd${}_2$C
• Spin-Hall Torques Generated by Rare-Earth (Lanthanide) Thin Films
• First-Order Insulator-to-Metal Mott Transition in the Paramagnetic 3D System GaTa4Se8
• Emergent loop-nodal s${}_{\pm }$-wave superconductivity in CeCu${}_2$Si${}_2$: similarities to the iron-based superconductors
• Intertwined Rashba, Dirac and Weyl Fermions in Hexagonal Hyperferroelectrics
• Vibrational and electron-phonon coupling properties of \b{eta}-Ga2O3 from first-principles calculations: Impact on the mobility and breakdown field
• Multi-orbital model reveals second-order topological insulator in 1H-transition metal dichalcogenide
• Magnetic response of Sr${}_2$RuO${}_4$: quasi-local spin fluctuations due to Hund's coupling
• Ab initio derivation of Hubbard models for cold atoms in optical lattices
• Pressure tuning the Fermi-surface topology of the Weyl semimetal NbP
• Strength of effective Coulomb interaction in two-dimensional transition-metal Halides MX${}_2$ and MX${}_3$ (M=Ti, V, Cr, Mn, Fe, Co, Ni; X=Cl, Br, I)
• Pressure-driven phase transition from antiferromagnetic semiconductor to nonmagnetic metal in two-leg ladders $A$Fe${}_2$$X$${}_3$ ($A$=Ba or K, $X$=S or Se)
• Stacking-dependent ferroicity of reversed bilayer: altermagnetism or ferroelectricity
• Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based $Ab$ $Initio$ Molecular Dynamics I: Theory, Algorithm, and Performance
• Observation of a nodal chain with Dirac surface states in TiB2
• Floquet engineering of black phosphorus upon below-gap pumping
• Tuning the metal-insulator transition in d^1 and d^2 perovskites by epitaxial strain: a first principles-based study
• A moiré superlattice on the surface of a topological insulator
• Coexisting charge density wave and ferromagnetic instabilities in monolayer InSe
• Theory of electron-plasmon coupling in semiconductors
• Non-trivial band topology and orbital-selective electronic nematicity in a new titanium-based kagome superconductor
• Switchable and unswitchable bulk photovoltaic effect in two-dimensional interlayer-sliding ferroelectrics
• Monolayer V2MX4: A new family of quantum anomalous Hall insulators
• Excitonic Instability and Pseudogap Formation in Nodal Line Semimetal ZrSiS
• First-principles study of the mobility of SrTiO${}_3$
• Chern insulator at a magnetic rocksalt interface
• Interaction-induced quantum anomalous Hall phase in (111) bilayer of LaCoO${}_3$
• Orbital Origin of Intrinsic Planar Hall Effect
• Type-I and type-II Nodal Lines Coexistence in the Antiferromagnetic monolayer CrAs${}_2$
• Topological phase transitions in (Bi${}_{1-x}$In${}_x{)}_2$Se${}_3$ and (Bi${}_{1-x}$Sb${}_x{)}_2$Se${}_3$
• Multiple magnetic topological phases in bulk van der Waals crystal MnSb4Te7
• Speeding up the solution of the Bethe-Salpeter equation by a double-grid method and Wannier interpolation
• Magnetic Properties and Electronic Structure of Magnetic Topological Insulator MnBi${}_2$Se${}_4$
• Engineering polar discontinuities in honeycomb lattices
• Exciton-phonon cooperative mechanism of the triple-$q$ charge-density-wave and antiferroelectric electron polarization in TiSe${}_2$
• Quantum criticality in AFe2As2 with A = K, Rb, and Cs suppresses superconductivity
• Multifunctional Two-dimensional van der Waals Janus Magnet Cr-based Dichalcogenide Halides
• Time-Reversal-Even Nonlinear Current Induced Spin Polarization
• Manifestation of the Berry curvature in Co2TiSn Heusler films
• Many-particle effects in adsorbed magnetic atoms with easy-axis anisotropy: the case of Fe on CuN/Cu(100) surface
• Automated construction of symmetrized Wannier-like tight-binding models from ab initio calculations
• Pseudospin rotation and valley mixing in electron scattering at graphene edges
• Origin of nonlocal resistance in multiterminal graphene on hexagonal-boron-nitride: Fermi surface edge currents rather than Fermi sea topological valley currents
• Intrinsic Nonlinear Hall Detection of the Néel Vector for Two-Dimensional Antiferromagnetic Spintronics
• Quantum Spin-quantum Anomalous Hall Effect with Tunable Edge States in Sb Monolayer-based Heterostructures
• Topological Dirac line nodes and superconductivity coexist in SnSe at high pressure
• Optical properties of cubic boron arsenide
• Symmetry Conserving Maximally Projected Wannier Functions
• Spin photogalvanic effect in two-dimensional collinear antiferromagnets
• Valley-polarized quantum anomalous Hall phases and tunable topological phase transitions in half-hydrogenated Bi honeycomb monolayers
• Projector self-consistent DFT+U using non-orthogonal generalized Wannier functions
• Dynamical screening in La2CuO4
• Relativistic $GW$+BSE study of the optical properties of Ruddlesden-Popper iridates
• Van Hove singularity and ferromagnetic instability in phosphorene
• Electronic structure and core-level spectra of light actinide dioxides in the dynamical mean-field theory
• Entropic elasticity and negative thermal expansion in a simple cubic crystal
• Two-dimensional topological nodal line semimetal in layered $X_{2}Y$ ($X$ = Ca, Sr, and Ba; $Y$ = As, Sb, and Bi)
• Distinctive signatures of the spin- and momentum-forbidden dark exciton states in the photo-luminescences of strained WSe${}_2$ monolayers under thermalization
• Topological band crossings in hexagonal materials
• Density Functional plus Dynamical Mean-Field Theory of the Spin-Crossover Molecule Fe(phen)${}_2$(NCS)${}_2$
• Strong coupling superconductivity in trilayer film LiB${}_2$C${}_2$
• Topological Phase with Critical-Type Nodal Line State in Intermetallic CaPd
• Prediction of $s^{\pm }$-wave superconductivity enhanced by electronic doping in trilayer nickelates La${}_4$Ni${}_3$O${}_{10}$ under pressure
• Magneto-transport phenomena in p-doped diamond from first principles
• Exotic multi-gap structure in UPt${}_3$ unveiled by the first-priniciples analysis
• Automated construction of maximally localized Wannier functions: Optimized projection functions method
• Strong magneto-optical and anomalous transport manifestations in two-dimensional van der Waals magnets Fe${}_n$GeTe${}_2$ ($n$ = 3, 4, 5)
• Topological edge states in single- and multi-layer Bi${}_4$Br${}_4$
• First-principle study of octahedral tilting and Ferroelectric like transition in metallic LiOsO3
• Strong anomalous Nernst effect in collinear magnetic Weyl semimetals without net magnetic moments
• Field-induced exciton condensation in LaCoO3
• Bulk quantum Hall effect of spin-valley-coupled Dirac fermions in a polar antiferromagnet BaMnSb${}_2$
• Origin of giant spin-lattice coupling and the suppression of ferroelectricity in EuTiO3 from first principles
• Crystal field and magnetism of Pr${}^{3+}$ and Nd${}^{3+}$ ions in orthorhombic perovskites
• Momentum-space signatures of Berry flux monopoles in a Weyl semimetal
• Type-II Dirac surface states in topological crystalline insulators
• Many-body Resonance in a Correlated Topological Kagome Antiferromagnet
• Controlling the helicity of magnetic skyrmions in a $\beta$-Mn-type high-temperature chiral magnet
• Thickness dependent tuning of the Berry curvature in a ferromagnetic Weyl semimetal
• The electronic and magnetic structures of bilayer La${}_3$Ni${}_2$O${}_7$ at ambient pressure
• Observation of surface Fermi arcs in altermagnetic Weyl semimetal CrSb
• Breakdown of the Chiral Anomaly in Weyl Semimetals in a Strong Magnetic Field
• Role of hidden spin polarization in non-reciprocal transport of antiferromagnets
• Non-adiabatic Kohn Anomaly in Heavily Boron-doped Diamond
• ComDMFT: a Massively Parallel Computer Package for the Electronic Structure of Correlated-Electron Systems
• Electronic structure, magnetic correlations, and superconducting pairing in the reduced Ruddlesden-Popper bilayer La${}_3$Ni${}_2$O${}_6$ under pressure: different role of $d_{3z^2-r^2}$ orbital compared with La${}_3$Ni${}_2$O${}_7$
• Exchange interactions in transition metal oxides: The role of oxygen spin polarization
• Charge density wave instability and pressure-induced superconductivity in bulk 1T-NbS2
• Flat AgTe Honeycomb Monolayer with Topologically Nontrivial States
• Anisotropic c-f hybridization in the ferromagnetic quantum critical metal CeRh${}_6$Ge${}_4$
• Role of Interlayer Coupling on the Evolution of Band Edges in Few-Layer Phosphorene
• Optimizing superconductivity: from cuprates via nickelates to palladates
• Trilayer multi-orbital models of $\mathrm{L}{\mathrm{a}}_4\mathrm{N}{\mathrm{i}}_3{\mathrm{O}}_{10}$
• Importance of exchange-anisotropy and superexchange for the spin-state transitions in LnCoO3 (Ln=La,Y,RE) cobaltates
• Intrinsic quantum anomalous Hall phase induced by proximity in germanene/Cr${}_2$Ge${}_2$Te${}_6$ van der Waals heterostructure
• Spontaneous Anomalous Hall Effect in Two-Dimensional Altermagnets
• A route to room temperature ferromagnetic ultrathin SrRuO${}_3$ films
• Electronic Correlation and Pseudogap-like Behavior of High-Temperature Superconductor La3Ni2O7
• Switchable and tunable Rashba-type spin splitting in covalent perovskite oxides
• Computational Search for Magnetic and Non-magnetic 2D Topological Materials using Unified Spin-orbit Spillage Screening
• Two-dimensional Dirac Semimetals without Inversion Symmetry
• Two-dimensional analysis of the double-resonant 2D Raman mode in bilayer graphene
• Tunable Topological States in Electron-Doped HTT-Pt
• Density functional plus dynamical mean field theory of the metal-insulator transition in early transition metal oxides
• Quantifying electronic correlation strength in a complex oxide: a combined DMFT and ARPES study of LaNiO${}_3$
• Spin-orbit torques in L1${}_0$-FePt/Pt thin films driven by electrical and thermal currents
• Correlated materials design: prospects and challenges
• On the possibility of excitonic magnetism in Ir double perovskites
• First principles search for $n$-type oxide, nitride, and sulfide thermoelectrics
• Metal-chalcogen bond-length induced electronic phase transition from semiconductor to topological semimetal in ZrX${}_2$ (X = Se and Te)
• Floquet engineering of multi-orbital Mott insulators: applications to orthorhombic titanates
• An orbitally derived single-atom magnetic memory
• First-principles-based method for electron localization: Application to monolayer hexagonal boron nitride
• Robust Dual Topological Character with Spin-Valley Polarization in a Monolayer of the Dirac Semimetal Na${}_3$Bi
• Manipulating Weyl quasiparticles by orbital-selective photoexcitation in WTe2
• Two-dimensional metals for piezotronics devices based on Berry curvature dipole
• Interplay between altermagnetism and nonsymmorphic symmetries generating large anomalous Hall conductivity by semi-Dirac points induced anticrossings
• Ni-based transition-metal trichalcogenide monolayer: a strongly correlated quadruple-layer graphene
• Superconductivity in Infinite-layer Nickelates : Role of Non-zero f-ness
• Kramers Nodal Line Metals
• Anomalous Hall effect in non-collinear antiferromagnetic antiperovskite Mn${}_3$Ni${}_{1-x}$Cu${}_x$N
• Signature of band inversion in the antiferromagnetic phase of axion insulator candidate EuIn2As2
• Hidden Weyl Points in Centrosymmetric Paramagnetic Metals
• Antiferroelectric topological insulators in orthorhombic $A$MgBi compounds ($A=$ Li, Na, K)
• Tunable anomalous Hall transport in bulk and two-dimensional 1$T$-CrTe${}_2$: A first-principles study
• Switching of band inversion and topological surface states by charge density wave
• Electronic Structure of KFe${}_2$Se${}_2$ from First Principles Calculations
• Tunable magneto-optical effect, anomalous Hall effect and anomalous Nernst effect in two-dimensional room-temperature ferromagnet $1T$-CrTe${}_2$
• High-throughput search for magnetic topological materials using spin-orbit spillage, machine-learning and experiments
• Computation of intrinsic spin Hall conductivities from first principles using maximally-localized Wannier functions
• Energetics of the coupled electronic-structural transition in the rare-earth nickelates
• The edge engineering of topological Bi(111) bilayer
• Large Anomalous Nernst Effect in a Skyrmion Crystal
• Flux states and topological phases from spontaneous time-reversal symmetry breaking in CrSi(Ge)Te${}_3$-based systems
• Electron-phonon coupling in crystalline organic semiconductors: Microscopic evidence for nonpolaronic charge carriers
• Photoemission Spectroscopic Evidence for the Dirac Nodal Line in Monoclinic Semimetal SrAs${}_3$
• Dimensionality-strain phase diagram of strontium iridates
• Topological phases of Bi(111) bilayer in an external exchange field
• Design and realization of topological Dirac fermions on a triangular lattice
• Pressure-Induced Modification of Anomalous Hall Effect in Layered Fe${}_3$GeTe${}_2$
• 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
• Multifunctional Antiperovskites driven by Strong Magnetostructural Coupling
• A magnetic Weyl semimetallic phase in thin films of Eu${}_2$Ir${}_2$O${}_7$
• Giant Anomalous Nernst Effect in Noncollinear Antiferromagnetic Mn-based Antiperovskite Nitrides
• Development of a two-particle self-consistent method for multi-orbital systems and its application to unconventional superconductors
• Intrinsic topological phases in Mn${}_2$Bi${}_2$Te${}_5$ tuned by the layer magnetization
• Unconventional Excitonic States with Phonon Sidebands in Layered Silicon Diphosphide
• Multi-orbital Non-Crossing Approximation from maximally localized Wannier functions: the Kondo signature of copper phthalocyanine on Ag (100)
• Self-consistent ladder D$\Gamma$A approach
• Possible Half Metallic Antiferromagnetism in a Double Perovskite Material with Strong Spin-Orbit Couplings
• Mott versus hybridization gap in the low-temperature phase of $1T$-TaS${}_2$
• Multiple Weyl fermions in the noncentrosymmetric semimetal LaAlSi
• Electronic structure of the putative room-temperature superconductor Pb${}_9$Cu(PO${}_4$)${}_6$O
• Alloy engineering of topological semimetal phase transition in MgTa${}_{2-x}$Nb${}_x$N${}_3$
• Photoinduced phase transitions in narrow-gap Mott insulators: the case of VO${}_2$
• Understanding the Magnetic Puzzles of Double Perovskites A2FeOsO6 (A=Ca, Sr)
• Origin of topologically trivial states and topological phase transitions in low-buckled plumbene
• Magnetic properties and pairing tendencies of the iron-based superconducting ladder BaFe${}_2$S${}_3$: combined ab initio and density matrix renormalization group study
• Sr${}_2$MoO${}_4$ and Sr${}_2$RuO${}_4$: Disentangling the Roles of Hund's and van Hove Physics
• Temperature- and doping-dependent roles of valleys in thermoelectric performance of SnSe: a first-principles study
• Theoretical investigation into the possibility of very large moments in Fe16N2
• Observation of the dual quantum spin Hall insulator by density-tuned correlations in a van der Waals monolayer
• Anisotropic optical conductivity of the putative Kondo insulator CeRu${}_4$Sn${}_6$
• Electron-plasmon and electron-phonon satellites in the angle-resolved photoelectron spectra of n-doped anatase TiO2
• Breakdown of the scaling relation of anomalous Hall effect in Kondo lattice ferromagnet USbTe
• Origin of Charge Density Wave in Layered Kagome Metal CsV${}_3$Sb${}_5$
• SIMPLE code: optical properties with optimal basis functions
• Weyl points created by a three-dimensional flat band
• Topological Zero-Dimensional Defect and Flux States in Three-Dimensional Insulators
• Topological Crystalline Insulator and Quantum Anomalous Hall States in IV-VI based Monolayers and their Quantum Wells
• Tight binding models for ultracold atoms in honeycomb optical lattices
• Covalency and the metal-insulator transition in titanate and vanadate perovskites
• Room-temperature stability of excitons and transverse-electric polarized deep-ultraviolet luminescence in atomically thin GaN quantum wells
• Topological nature and the multiple Dirac cones hidden in Bismuth high-Tc superconductors
• Electron-phonon interaction in Ca2N monolayer: intrinsic mobility of electrene
• Symmetry-adapted modeling for molecules and crystals
• Electrical Detection of Ferroelectric-like Metals through Nonlinear Hall Effect
• Manipulating Anomalous Hall Antiferromagnets with Magnetic Fields
• Electronic properties of single-layer antimony: Tight-binding model, spin-orbit coupling and the strength of effective Coulomb interactions
• Emergent Weyl fermion excitations in TaP explored by 181-Ta quadrupole resonance
• Dimer Mott Insulator in an Oxide Heterostructure
• Three-Dimensional Quantum Anomalous Hall Effect in Ferromagnetic Insulators
• Realizing gapped surface states in magnetic topological insulator MnBi${}_{2-x}$Sb${}_x$Te${}_4$
• Ab initio downfolding study of the iron-based ladder superconductor BaFe${}_2$S${}_3$
• Renormalization of effective interactions in a negative charge-transfer insulator
• Gapless excitations inside the fully gapped kagome superconductors AV${}_3$Sb${}_5$
• First-principles study on thermoelectric properties of half-Heusler compounds CoMSb(M=Sc, Ti, V, Cr, and Mn)
• Electronic properties and quasi-particle model of monolayer MoSi${}_2$N${}_4$
• Spin-Orientation Dependent Topological States in Two-Dimensional Antiferromagnetic NiTl${}_2$S${}_4$ Monolayers
• Pressure-tunable large anomalous Hall effect of the ferromagnetic kagome-lattice Weyl semimetal Co3Sn2S2
• High Thermoelectric Performance and Defect Energetics of Multi-pocketed Full-Heusler Compounds
• Origin of the orbital and spin orderings in rare-earth titanates
• Intermediate Polaronic Charge Transport in Organic Crystals from a Many-Body First-Principles Approach
• Valley Plasmonics in the Dichalcogenides
• Quantum oscillations in a centrosymmetric skyrmion-hosting magnet GdRu2Si2
• Strength of the Effective Coulomb Interaction at Metal and Insulator Surfaces
• Current-induced orbital magnetization in systems without inversion symmetry
• Spin-resolved optical conductivity of two-dimensional group-VIB transition-metal dichalcogenides
• Charge self-consistency in density functional theory + dynamical mean field theory: k-space reoccupation and orbital order
• Quantum confinement in perovskite oxide heterostructures: tight binding instead of nearly free electron picture
• High-throughput Discovery of Topologically Non-trivial Materials using Spin-orbit Spillage
• Topological electronic structure and spin texture of quasi-one-dimensional higher-order topological insulator Bi4Br4
• Axion Insulator State in a Ferromagnet/Topological Insulator/Antiferromagnet Heterostructure
• Engineering Topological Surface States and Giant Rashba Spin Splitting in BiTeI/Bi${}_2$Te${}_3$ Heterostructures
• Calculating dispersion interactions using maximally-localized Wannier functions
• Kramers Weyl Semimetals as Quantum Solenoids and Their Applications in Spin-Orbit Torque Devices
• Correlations turn electronic structure of finite-layer nickelates upside down
• Strain effect on quantum conductance of graphene nanoribbons from maximally localized Wannier functions
• Absence of superconductivity in iron polyhydrides at high pressures
• Rational design principles for giant spin Hall effect in 5d-transition metal oxides
• Dirac semimetal phase in the hexagonal LiZnBi
• Impact of antiferromagnetic order on Landau level splitting of quasi-two-dimensional Dirac fermions in EuMnBi${}_2$
• Design of Mott and topological phases on buckled 3d-oxide honeycomb lattices
• Interactions of adsorbed CO${}_2$ on water ice at low temperatures
• Ab initio quasiparticle bandstructure of ABA and ABC-stacked graphene trilayers
• Screening from $e_g$ states and antiferromagnetic correlations in $d^{(1,2,3)}$ perovskites: A $GW$+EDMFT investigation
• Robust determination of maximally-localized Wannier functions
• Evidences of Mott physics in iron pnictides from x-ray spectroscopy
• A large moment antiferromagnetic order in overdoped high-Tc superconductor 154SmFeAsO1-xDx
• Coulomb interactions and screening effects in few-layer black phosphorus: a tight-binding consideration beyond the long-wavelength limit
• Revealing frustrated local moment model for pressurized hyperhoneycomb iridate: paving a way toward quantum spin liquid
• Electronic structure of single layer 1T-NbSe${}_2$: interplay of lattice distortions, non-local exchange, and Mott-Hubbard correlations
• High Curie temperature half metallic 2D M2Se3 (M = Co, Ni, and Pd) monolayers with superior mechanical flexibility
• Coupling charge and topological reconstructions at polar oxide interfaces
• Unconventional superconductivity in a doped quantum spin Hall insulator
• Unraveling the topology of ZrTe${}_5$ by changing temperature
• Giant switchable Rashba effect in oxide heterostructures
• The CECAM Electronic Structure Library and the modular software development paradigm
• Strain-induced insulator-to-metal transition in LaTiO3 within DFT+DMFT
• Observation of 2D Weyl Fermion States in Epitaxial Bismuthene
• Anisotropic two-dimensional screening at the surface of black phosphorus
• Quantum anomalous Hall phase in (001) double-perovskite monolayers via intersite spin-orbit coupling
• Generalized Wilson Loop Method for Nonlinear Light-Matter Interaction
• Domain wall induced spin-polarized flat bands in antiferromagnetic topological insulators
• Nonsymmorphic Symmetry-Protected Band Crossings in a Square-Net Metal PtPb${}_4$
• Non-monotonic anisotropy in charge conduction induced by antiferrodistortive transition in metallic SrTiO${}_3$
• On the Nature of Trapped-Hole States in CdS Nanocrystals and the Mechanism of their Diffusion
• Orbital ordering induced ferroelectricity in SrCrO3
• Stacking-dependent exciton multiplicity in WSe${}_2$ bilayers
• Screened moments and absence of ferromagnetism in FeAl
• Crystal valley Hall effect
• Structural and electronic properties of Sr2RuO4-Sr3Ru2O7 heterostructure
• Transport response of topological hinge modes in $\alpha$-Bi${}_4$Br${}_4$
• Coupling effect of topological states and Chern insulators in two-dimensional triangular lattices
• Two-dimensional plasmonic polarons in n-doped monolayer MoS2
• Ferromagnetic Dirac-Nodal Semimetal Phase of Stretched Chromium Dioxide
• One-dimensional half-metallic interfaces of two-dimensional honeycomb insulators
• Electronic Structure Studies of FeSi: A Chiral Topological System
• Orbital-selective Peierls phase in the metallic dimerized chain MoOCl${}_2$
• Origin of insulating ferromagnetism in iron oxychalcogenide Ce${}_2$O${}_2$FeSe${}_2$
• Peierls transition, ferroelectricity, and spin-singlet formation in the monolayer VOI${}_2$
• Functionalized Thallium Antimony Films as Excellent Candidates for Large-Gap Quantum Spin Hall Insulator
• Ferromagnetism with in-plane magnetization, Dirac spin-gapless semiconducting property, and tunable topological states in two-dimensional rare-earth-metal dinitrides
• Network of topological nodal planes, multifold degeneracies, and Weyl points in CoSi
• CMOS Position-Based Charge Qubits: Theoretical Analysis of Control and Entanglement
• The $s^{\pm }$-Wave Superconductivity in the Pressurized La${}_4$Ni${}_3$O${}_{10}$
• Automated quantum conductance calculations using maximally-localised Wannier functions
• Electron-phonon coupling and pairing mechanism in $\beta$--Bi${}_2$Pd centrosymmetric superconductor
• Mechanism of ferroelectric instabilities in non d^0 perovskites: LaCrO_3 versus CaMnO_3
• From Node-Line Semimetals to Large Gap QSH States in New Family of Pentagonal Group-IVA Chalcogenide
• Electronic structure, self-doping, and superconducting instability in the alternating single-layer trilayer stacking nickelates La${}_3$Ni${}_2$O${}_7$
• Magnetism in Sr${}_2$CrMoO${}_6$: A combined abinitio and model study
• Mirror Protected Multiple Nodal Line Semimetals and Material Realization
• The role of spin-flip transitions in the anomalous Hall effect of FePt alloy
• Phonon scattering limited mobility in the representative cubic perovskite semiconductors SrGeO${}_3$, BaSnO${}_3$ and SrTiO${}_3$
• Observation of spin-polarized bands and domain-dependent Fermi arcs in polar Weyl semimetal MoTe${}_2$
• Electronic correlation assisted ferroelectric metallic state in LiOsO${}_3$
• Electronic structure and topology across $T_c$ in magnetic Weyl semimetal Co${}_3$Sn${}_2$S${}_2$
• Pressure-induced phase transition in the electronic structure of palladium nitride
• High-$T_c$ Superconductor Fe(Se,Te) Monolayer: an Intrinsic, Scalable and Electrically-tunable Majorana Platform
• Strain-induced enhancement of $T_c$ in infinite-layer Pr${}_{0.8}$Sr${}_{0.2}$NiO${}_2$ films
• Nonconventional screening of Coulomb interaction in two-dimensional semiconductors and metals: A comprehensive cRPA study of MX2 (M=Mo, W, Nb, Ta; X=S, Se, Te)
• Discovery of a hybrid topological quantum state in an elemental solid
• Band Structure and Terahertz Optical Conductivity of Transition Metal Oxides: Theory and Application to CaRuO${}_3$
• Chern-insulator phase in antiferromagnets
• Revealing the Heavy Quasiparticles in the Heavy-Fermion Superconductor CeCu2Si2
• Strain-induced tuning of the electronic Coulomb interaction in 3d transition metal oxide perovskites
• Axion Insulator State with ferromagnetic ordering in CrI3/Bi2Se3/MnBi2Se4 Heterostructure
• Large Band Gap Quantum Anomalous Hall Phase in Hexagonal Organometallic Frameworks
• Metamagnetic Behavior and Kondo Breakdown in Heavy-Fermion CeFePO
• Topological Semimetal-Insulator Quantum Phase Transition in Zintl Compounds Ba2X (X=Si, Ge)
• Role of non-locality in exchange-correlation for magnetic 2D van der Waals materials
• Selecting Boron Fullerenes by Cage-Doping Mechanisms
• First principles study of structural, magnetic and electronic properties of CrAs
• Non-collinear magnetic structure and multipolar order in Eu${}_2$Ir${}_2$O${}_7$
• Quasiparticle Interference of Surface States in Type-II Weyl Semimetal WTe${}_2$
• Chromium analogues of Iron-based superconductors
• Large Anomalous Hall Effect at Room Temperature in a Fermi-Level-Tuned Kagome Antiferromagnet
• Doubled Quantum Spin Hall Effect with High-Spin Chern Number in $\alpha$-Antimonene and $\alpha$-Bismuthene
• Ferromagnetism and correlation strength in cubic barium ruthenate in comparison to strontium and calcium ruthenate: a dynamical mean field study
• Electronic Structure and Mott Localization in Iron Deficient TlFe${}_{1.5}$Se${}_2$ with Superstructures
• Band Structure of Overdoped Cuprate Superconductors: Density Functional Theory Matching Experiments
• Electronic structure of LaBr3 from quasi-particle self-consistent GW calculations
• Ab initio prediction of anomalous Hall effect in antiferromagnetic CaCrO${}_3$
• Localised vibrations in superconducting YBCO revealed by ultra-fast optical coherent spectroscopy
• Local manifestations of thickness dependent topology and axion edge state in topological magnet MnBi${}_2$Te${}_4$
• Theoretical description of optical and X-ray absorption spectra of MgO including many-body effects
• EPIq : an open-source software for the calculation of electron-phonon interaction related properties
• Double Dirac Nodal Line Semimetal with Torus Surface State
• Mechanism of structural phase transitions in KCrF3
• Heart and diamond Fermi arcs in Pd and Pt oxide topological Dirac semimetals
• How disorder affects the Berry-phase anomalous Hall conductivity: the view from k space
• Ferromagnetic Type-II Weyl Semimetal in Pyrite Chromium Dioxide
• Hund-enhanced electronic compressibility in FeSe and its correlation with T${}_c$
• Spin-orbit coupling and magnetic interactions in Si(111):{C,Si,Sn,Pb}
• Magnetic order induces symmetry breaking in the single crystalline orthorhombic CuMnAs semimetal
• Piezospintronic effect in antiperovskite Mn${}_3$GaN
• Momentum-resolved spin splitting in Mn-doped trivial CdTe and topological HgTe semiconductors
• Superconductivity in electron-doped arsenene
• Magnetic dilution effect and topological phase transitions in (Mn${}_{1-x}$Pb${}_x$)Bi${}_2$Te${}_4$
• Room-Temperature Ferromagnetic Topological Phase in CrO${}_2$: From Tripe Fermions to Weyl Fermions
• Transferable screened range-separated hybrid functionals for electronic and optical properties of van der Waals materials
• Electron-phonon coupling in a honeycomb borophene grown on Al(111) surface
• A Photoinduced Floquet Mixed-Weyl Semimetallic Phase in a Carbon Allotrope
• Doping Induced Spin State Transition in LaCoO3: Dynamical Mean-Field Study
• Fully spin-polarized double-Weyl fermions with type-III dispersion in quasi-one dimensional materials X2RhF6 (X=K, Rb, Cs)
• Competing itinerant and local spin interactions in kagome metal FeGe
• Structural and electronic properties of epitaxially-strained LaVO_3 from density functional theory and dynamical mean-field theory
• Is there a polaron signature in angle-resolved photoemission of CsPbBr3?
• First-principles study of the effective Hamiltonian for Dirac fermions with spin-orbit coupling in two-dimensional molecular conductor $\alpha$-(BETS)${}_2$I${}_3$
• Classification of second harmonic generation effect in magnetically ordered materials
• Asymmetry of Superconductivity in Hole- and Electron-doped Cuprates: Explanation within Two-Particle Self-Consistent Analysis for the Three-Band Model
• Ferroelectric higher-order topological insulator in two dimensions
• Robust Room-Temperature Quantum Spin Hall Effect in Methyl-functionalized InBi honeycomb film
• Strain engineering of topological properties in lead-salt semiconductors
• Magnetic properties of bilayer VI3: Role of trigonal crystal field and electric-field tuning
• The Wannier Function Software Ecosystem for Materials Simulations
• Ab initio study of topological surface states of strained HgTe
• High-throughput screening of 2D materials identifies p-type monolayer WS${}_2$ as potential ultra-high mobility semiconductor
• Photo-induced electronic and spin topological phase transitions in monolayer bismuth
• Two dimensional transition metal dichalcogenide based bilayer heterojunctions for efficient solar cells and photocatalytic applications
• Anisotropic dielectric functions, band-to-band transitions, and critical points in α-Ga2O3
• Crystal field of rare earth impurities in LaF${}_3$
• Dynamically screened Coulomb interaction in the parent compounds of hole-doped cuprates, trends and exceptions
• Symmetry-enforced band crossings in trigonal materials: Accordion states and Weyl nodal lines
• Local and non-local electron-phonon couplings in K3Picene and the effect of metallic screening
• Crossed Luttinger Liquid Hidden in a Quasi-two-dimensional Material η-Mo4O11
• Orbital-order melting in rare-earth manganites: the role of super-exchange
• Electronic, vibrational and transport properties of pnictogen substituted ternary skutterudites
• Iron telluride ladder compounds: Predicting the structural and magnetic properties of BaFe${}_2$Te${}_3$
• Strongly correlated double Dirac fermions
• Comparative first-principles study of antiperovskite oxides and nitrides as thermoelectric material: multiple Dirac cones, low-dimensional band dispersion, and high valley degeneracy
• Tunable magneto-optical properties of single-layer tin diselenide: From GW approximation to large-scale tight-binding calculations
• Anomalous Hall effect in ferromagnets with Gaussian disorder
• Two-dimensional chromium bismuthate: A room-temperature Ising ferromagnet with tunable magneto-optical response
• Anisotropic intrinsic anomalous Hall effect in ordered 3dPt alloys
• Intrinsic 1T' phase induced in atomically thin 2H-MoTe${}_2$ by a single terahertz pulse
• Possible emergence of a skyrmion phase in ferroelectric GaMo${}_4$S${}_8$
• Experimental Evidence of the Topological Surface States in Mg3Bi2 Films Grown by Molecular Beam Epitaxy
• First-principles study of the magnetic ground state in kagome francisites Cu3Bi(SeO3)2O2X (X=Cl, Br)
• Switchable Topological Phase Transition and Novel Nonlinear Optical Properties in ReC2H Monolayer
• Towards Topological Quasi-Freestanding Stanene via Substrate Engineering
• Superconductivity in monolayer FeSe enhanced by quantum geometry
• Real-space mapping of electronic orbitals
• Exact special twist method for quantum Monte Carlo simulations
• Coexistence of nontrivial topological properties and strong ferromagnetic fluctuations in $A_2$Cr${}_3$As${}_3$ ($A$=Na, K, Rb and Cs)
• Transition-Metal Oxide (111) bilayers
• Directional shift current in mirror-symmetric BC${}_2$N
• Two different topological insulator phases in NaBaBi
• Magnetotransport in semiconductors and two-dimensional materials from first principles
• Electronic Instability and Anharmonicity in SnSe
• Strong magnon softening in tetragonal FeCo compounds
• Tunable magnetic states in h-BN sheets
• Effect of atomic-scale defects and dopants on phosphorene electronic structure and quantum transport properties
• Single crystal study of the charge density wave metal LuNiC2
• Dipole matrix element approach vs. Peierls approximation for optical conductivity
• Engineering quantum anomalous Hall phases with orbital and spin degrees of freedom
• The ab initio study of unconventional superconductivity in CeCoIn${}_5$ and FeSe
• Local Electronic Structure around a Single Impurity as a Test of Pairing Symmetry in (K,Tl)Fe${}_x$Se${}_2$ Superconductors
• Possible high-$T_c$ superconductivity due to incipient narrow bands originating from hidden ladders in Ruddlesden-Popper compounds
• Thermally-Enhanced Fröhlich Coupling in SnSe
• Room temperature magnetic phase transition in an electrically-tuned van der Waals ferromagnet
• Flat-Band Enhanced Antiferromagnetic Fluctuations and Superconductivity in Pressurized CsCr${}_3$Sb${}_5$
• Landau Levels in 2D materials using Wannier Hamiltonians obtained by first principles
• Quasiparticle interference on cubic perovskite oxide surfaces
• Dirac Fermions and Possible Weak Antilocalization in LaCuSb${}_2$
• Ab initio mobility of mono-layer MoS2 and WS2: comparison to experiments and impact on the device characteristics
• Ab initio exploration of short-pitch skyrmion materials: Role of orbital frustration
• A multi-orbital iterated perturbation theory for model Hamiltonians and real material-specific calculations of correlated systems
• Chiral Dirac-like fermion in spin-orbit-free antiferromagnetic semimetals
• Epitaxial Growth of Quasi-One-Dimensional Bismuth-Halide Chains with Topological Non-Trivial Edge States
• Multiple Symmetry-Protected Dirac Nodal Lines in A Quasi-One-Dimensional Semimetal
• Topological Phase Transition in a Magnetic Weyl Semimetal
• Inter-orbital singlet pairing in Sr${}_2$RuO${}_4$: a Hund's superconductor
• Spindle Nodal Chain in Three-Dimensional alpha' Boron
• Probing enhanced electron-phonon coupling in graphene by infrared resonance Raman spectroscopy
• Magnetic states of iron-based two-leg ladder tellurides
• Charge density wave and superconducting phase in monolayer InSe
• Electronic properties of TaAs2 topological semimetal investigated by transport and ARPES
• Large thermoelectric power factor of high-mobility 1T'' phase of transition-metal dichalcogenides
• A theoretical approach for electron dynamics and ultrafast spectroscopy
• Cubic interaction parameters for t2g Wannier orbitals
• An electronic origin of charge order in infinite-layer nickelates
• Engineering Dirac states in graphene: Coexisting type-I and type-II Floquet-Dirac fermions
• Multiple band-crossings and Fermi surface topology: role of double nonsymmorphic symmetries in MnP-type crystal structures
• Triple point semimetal and topological phase transitions in NaCu${}_3$Te${}_2$
• Chern Number Tunable Quantum Anomalous Hall Effect in Compensated Antiferromagnets
• Robust Large Gap Quantum Spin Hall Insulators in Methyl-functionalized III-Bi Buckled Honeycombs
• Converting normal insulators into topological insulators via tuning orbital levels
• Noncentrosymmetric topological Dirac semimetals in three dimensions
• Hund excitations and the efficiency of Mott solar cells
• Interplay of Magnetism and Topological Superconductivity in Bilayer Kagome Metals
• Spin-orbit spillage as a measure of band inversion in insulators
• Unconventional superconductivity without doping: infinite-layer nickelates under pressure
• Impact of complex adatom-induced interactions on quantum spin Hall phases
• Spin-flip transitions induced by time-dependent electric fields in surfaces with strong spin-orbit interaction
• Spin-dependent Refraction at the Atomic Step of Transition-metal Dichalcogenides
• Quantum Unfolding: A program for unfolding electronic energy bands of materials
• Ab initio electronic structure and optical conductivity of bismuth tellurohalides
• Hidden Weyl Fermions in Paramagnetic Electride Y${}_2$C
• Magnetic states of quasi-one-dimensional iron chalcogenide Ba${}_2$FeS${}_3$
• Gigantic Anisotropy of Self-Induced Spin-Orbit Torque in Weyl Ferromagnet Co2MnGa
• Two-dimensional Dual-Switchable Ferroelectric Altermagnets: Altering Electrons and Magnons
• GdAlSi: An antiferromagnetic topological Weyl semimetal with non-relativistic spin splitting
• Giant Bulk Electro-photovoltaic Effect in Hetero-nodal-line Systems
• Dynamical renormalization of electron-phonon coupling in conventional superconductors
• The first- and second-order magneto-optical effects and intrinsically anomalous transport in 2D van der Waals layered magnets CrXY (X = S, Se, Te; Y = Cl, Br, I)
• Microscopic Theory of Superconducting Phase Diagram in Infinite-Layer Nickelates
• Interlayer Ferromagnetism and High-Temperature Quantum Anomalous Hall Effect in \textit{p}-Doped MnBi${}_2$Te${}_4$ Multilayers
• High-Pressure Crystal Growth, Superconducting Properties, and Electronic Band Structure of Nb2P5
• Coexistence of topological Weyl and nodal-ring states in ferromagnetic and ferrimagnetic double perovskites
• Local force method for the ab initio tight-binding model with spin-dependent hopping
• Fully spin-polarized quadratic non-Dirac bands realized quantum anomalous Hall effect
• Dual quantum confinement and anisotropic spin splitting in the multi-valley semimetal PtSe${}_2$
• Direct detection of dimer orbitals in Ba${}_5$AlIr${}_2$O${}_{11}$
• Dynamical conductivity in topological nodal-line semimetal ZrSiS
• Optimizing spin-orbit splittings in InSb Majorana nanowires
• Woptic: optical conductivity with Wannier functions and adaptive k-mesh refinement
• Theory of ferromagnetism in vanadium-oxide based perovskites
• Microscopic understanding of the orbital splitting and its tuning at oxide interfaces
• High power density energy harvesting devices based on the anomalous Nernst effect of Co/Pt magnetic multilayers
• Maximally localized Wannier functions for ultracold atoms in one-dimensional double-well periodic potentials
• Novel Chern insulators with half-metallic edge states
• Fermi Surface Nesting with Heavy Quasiparticles in the Locally Noncentrosymmetric Superconductor CeRh${}_2$As${}_2$
• Hexagonal supertetrahedral boron: A topological metal with multiple spin-orbit-free emergent fermions
• Exploration of the bright and dark exciton landscape and fine structure of MoS${}_2$ (using G${}_0$W${}_0$-BSE)
• Metal-insulator transition in CaVO${}_3$ thin films: interplay between epitaxial strain, dimensional confinement, and surface effects
• Sign change of the spin Hall effect due to electron correlation in nonmagnetic CuIr alloys
• Emerging Two-Dimensional Magnetism in Nonmagnetic Electrides Hf2X (X = S, Se, Te)
• Charge density wave and superconductivity in the kagome metal CsV${}_3$Sb${}_5$ around a pressure-induced quantum critical point
• Optoelectronic manifestation of orbital angular momentum driven by chiral hopping in helical Se chains
• Gate-tunable ferromagnetism in a van der Waals magnetic semimetal
• High thermoelectric performance of distorted Bismuth (110) layer
• Topological surface states of MnBi${}_2$Te${}_4$ at finite temperatures and at domain walls
• Enhanced superconductivity in bilayer PtTe${}_2$ by alkali-metal intercalations
• Hybrid density functional study of band gap engineering of SrTiO3 photocatalyst via doping for water splitting
• Two-dimensional topological semimetal states in monolayers Cu${}_2$Ge, Fe${}_2$Ge, and Fe${}_2$Sn
• Charge Localization and Ordering in A${}_2$Mn${}_8$O${}_{16}$ Hollandite Group Oxides: Impact of Density Functional Theory Approaches
• Anomalous behavior of the electronic structure of (Bi${}_{1-x}$In${}_x$)${}_2$Se${}_3$ across the quantum-phase transition from topological to trivial insulator
• Origin of the Magnetic and Orbital ordering in $\alpha$-Sr${}_2$CrO${}_4$
• Hyperbolic plasmon modes in tilted Dirac cone phases of borophene
• Localized orbital scaling correction for periodic systems
• Model Hamiltonian for topological Kondo insulator SmB6
• Electronic structure of FeSe monolayer superconductors: shallow bands and correlations
• Comparative study of first-principles approaches for effective Coulomb interaction strength $U_{\mathrm{eff}}$ between localized $f$-electrons: lanthanide metals as an example
• Electronic properties of transition metal atoms on Cu${}_2$N/Cu(100)
• Electronic structure of NaFeAs superconductor: LDA+DMFT calculations compared with ARPES experiment
• Coexistence of Triple Nodal Points, Nodal Links, and Unusual Flat Bands in intermetallic $\mathcal{A}$Pd${}_3$ ($\mathcal{A}$=Pb, Sn)
• Downfolding electron-phonon Hamiltonians from ab-initio calculations: application to K${}_3$Picene
• Topological Weyl semimetals in $\mathrm{Bi}$${}_{1-x}$$\mathrm{Sb}$${}_x$ alloys
• Correlation-driven electronic multiferroicity in (TMTTF)${}_2$-$X$ organic crystals
• Fast and Accurate Prediction of Material Properties with Three-Body Tight-Binding Model for the Periodic Table
• Rubidium superoxide: a p-electron Mott insulator
• Observation of oscillatory relaxation in the Sn-terminated surface of epitaxial rock-salt SnSe $\{111\}$ topological crystalline insulator
• Electron-phonon coupling from GW perturbation theory: Practical workflow combining BerkeleyGW, ABINIT, and EPW
• First-principles investigation of incipient ferroelectric trends of rutile TiO${}_2$ in bulk and at the (110) surface
• Experimental verification of orbital engineering at the atomic scale: charge transfer and symmetry breaking in nickelate heterostructures
• Heavy Electron doping-induced antiferromagnetic phase as the parent for iron-oxypnictide superconductor LaFeAsO1-xHx
• Half-metallic Antiferromagnet BaCrFeAs2
• Contrasting Light-Induced Spin Torque in Antiferromagnetic and Altermagnetic Systems
• Electronic structure of Ni-doped EuRbFe${}_4$As${}_4$: Unique crystal field splitting and multiband RKKY interactions
• A computational method to estimate spin-orbital interaction strength in solid state systems
• La${}_2$O${}_3$Fe${}_2$Se${}_2$, a Mott insulator on the brink of orbital-selective metalization
• High-pressure phases of Weyl semimetals NbP, NbAs, TaP and TaAs
• Infinite-layer fluoro-nickelates as $d^9$ model materials
• The AbinitioD$\Gamma$A Project v1.0: Non-local correlations beyond and susceptibilities within dynamical mean-field theory
• Gallium Bismuth Halides GaBi-X2 (X= I, Br, Cl) Monolayers with Distorted Hexagonal Framework: Novel Room-Temperature Quantum Spin Hall Insulators
• Chern insulators without band inversion in MoS2 monolayers with 3d adatoms
• Efficient technique for ab-initio calculation of magnetocrystalline anisotropy energy
• Compositional phase stability of correlated electron materials within DFT+DMFT
• Quantum Anomalous Hall Effect by Coupling Heavy Atomic Layers with CrI${}_3$
• Emergence of Topological insulator and Nodal line semi-metal states in XX'Bi (X=Na, K, Rb, Cs; X'=Ca, Sr)
• Elastic transport through dangling-bond silicon wires on H passivated Si(100)
• Calculated g-factors of 5d double perovskites Ba2NaOsO6 and Ba2YOsO6
• Chiral Dirac fermion in a collinear antiferromagnet
• Topological states in superlattices of HgTe-class materials for engineering three-dimensional flat bands
• Boron Triangular Kagome Lattice with Half-Metallic Ferromagnetism
• Pressure tuning domain-wall chirality in noncentrosymmetric magnetic Weyl semimetal CeAlGe
• Perovskite-type YRh${}_3$B with multiple types of nodal point and nodal line states
• Lithium intercalation in MoS${}_2$ bilayers and implications for moiré flat bands
• Quasi-one-dimensional spin transport in altermagnetic $Z^3$ nodal net metals
• Derivation of RKKY Interaction between Multipole Moments in CeB${}_6$ by the Effective Wannier Model based on the Bandstructure Calculation
• Derivation of the spin Hamiltonians for Fe in MgO
• Magnetic properties of bilayer Sr${}_3$Ir${}_2$O${}_7$: role of epitaxial strain and oxygen vacancies
• Anisotropy of spin relaxation and transverse transport in metals
• Nonconventional screening of the Coulomb interaction in FexOy clusters: An ab-initio study
• divERGe implements various Exact Renormalization Group examples
• Band Structure and Pairing Nature of La${}_3$Ni${}_2$O${}_7$ Thin Film at Ambient Pressure
• Reversed Crystal-Field Splitting and Spin-Orbital Ordering in $\alpha$-Sr${}_2$CrO${}_4$
• Formation and observation of a quasi-two-dimensional $d_{xy}$ electron liquid in epitaxially stabilized Sr${}_{2-x}$La${}_x$TiO${}_4$ thin films
• Magnetic Dirac Fermions and Chern Insulator Supported on Pristine Silicon Surface
• Observation of gapless nodal-line states in NdSbTe
• Weakly coupled alternating $S=1/2$ chains in the distorted honeycomb lattice compound Na${}_2$Cu${}_2$TeO${}_6$
• Orbital Selective Mott Transition Effects and Non-Trivial Topology of Iron Chalcogenide
• Spin interaction and magnetism in cobaltate Kitaev candidate materials: an $ab$ $initio$ and model Hamiltonian approach
• Hidden $(\pi ,0)$ instability as an itinerant origin of bicollinear antiferromagnetism in Fe${}_{1+x}$Te
• $Z_2$ topology of bismuth
• Prediction of the High Thermoelectric Performance of Pnictogen Dichalcogenide Layered Compounds with Quasi-One-Dimensional Gapped Dirac-like Band Dispersion
• A general route to form topologically-protected surface and bulk Dirac fermions along high-symmetry lines
• Observation of magnetism induced topological edge state in antiferromagnetic topological insulator MnBi4Te7
• Strong bilayer coupling induced by the symmetry breaking in the monoclinic phase of BiS${}_2$-based superconductors
• Multiband Effects on Superconducting Instabilities Driven by Electron-Electron Interactions
• Magnetic states of the five-orbital Hubbard model for one-dimensional iron-based superconductors
• Dynamical conductivity in multiply-degenerate point-nodal semimetal CoSi
• A minimal tight-binding model for the quasi-one-dimensional superconductor K2Cr3As3
• First Principles Quantum Transport with Electron-vibration Interactions: A Maximally Localized Wannier Function Approach
• Active Learning Algorithm for Computational Physics
• Topological Phase Transition in an Archetypal f-electron Correlated System: Ce
• Topological crystalline insulator state with type-II Dirac fermions in transition metal dipnictides
• Stable Dirac semi-metal in the allotrope of IV elements
• Robust Weyl semimetallic phase in face-centered orthogonal C6 with helical carbon chains
• Tunable spin-valley coupling in layered polar Dirac metals
• Colossal orbital Zeeman effect driven by tunable spin-Berry curvature in a kagome metal
• Complex electronic structure evolution of NdSb across the magnetic transition
• Electron and phonon interactions and transport in ultra-high-temperature ceramic ZrC
• Ferroelectrically switchable magnetic multistates in MnBi${}_2$Te${}_4$(Bi${}_2$Te${}_3$)${}_n$ and MnSb${}_2$Te${}_4$(Sb${}_2$Te${}_3$)${}_n$ (n = 0, 1) thin films
• Surface effects on the Mott-Hubbard transition in archetypal V${}_2$O${}_3$
• Ab-initio quantum transport simulation of self-heating in single-layer 2-D materials
• Discovering two-dimensional magnetic topological insulators by machine learning
• BaOsO${}_3$: A Hund's metal in the presence of strong spin-orbit coupling
• Hole-Doping Effect on Superconductivity in Compressed CeH${}_9$ at High Pressure
• The interplay between structural, magnetic and electronic states in the pyrochlore iridate Eu2Ir2O7
• A Local Representation of the Electronic Dielectric Response Function
• Prediction of exotic magnetic states in the alkali metal quasi-one-dimensional iron selenide compound Na${}_2$FeSe${}_2$
• Electronic and Magnetic State of LaMnO${}_3$ Epitaxially Strained on SrTiO${}_3$: Effect of Local Correlation and Non-local Exchange
• Electron-doped organics: Charge-disproportionate insulators and Hubbard-Fröhlich metals
• Effective model for electronic properties of the quasi one-dimensional purple bronze Li0.9Mo6O17 based on ab-initio calculations
• Anisotropic Nodal-Line-Derived Large Anomalous Hall Conductivity in ZrMnP and HfMnP
• Topotactic-hydrogen forms chains in $AB$O${}_2$ nickelate superconductors
• Optical absorption in disordered monolayer molybdenum disulfide
• Revealing the Altermagnetism in Hematite via XMCD Imaging and Anomalous Hall Electrical Transport
• Influence of quantum confinement and strain on orbital polarization of four-layer LaNiO${}_3$ superlattices: a DFT+DMFT study
• Polarization-controlled modulation doping of a ferroelectric from first principles
• Electronic properties of topological insulator candidate CaAgAs
• Crystalline topological Dirac semimetal phase in rutile structure ${\beta }^{\prime }$-PtO${}_2$
• Reversal of Orbital Hall Conductivity and Emergence of Tunable Topological Quantum States in Orbital Hall Insulator
• Near-Infrared and Visible-range Optoelectronics in 2D Hybrid Perovskite/Transition Metal Dichalcogenide Heterostructures
• Momentum-Space Spin Antivortex and Spin Transport in Monolayer Pb
• Unidirectional Kondo scattering in layered NbS2
• Second-Order Topological Insulator in Two-Dimensional C2N and Its Derivatives
• Second-Order Topological Insulator in van der Waals Heterostructures of CoBr${}_2$/Pt${}_2$HgSe${}_3$/CoBr${}_2$
• Tuning ferromagnetic BaFe${}_2$(PO${}_4$)${}_2$ through a high Chern number topological phase
• Quasi-two-dimensional Bose-Einstein condensation of spin triplets in dimerized quantum magnet Ba${}_2$CuSi${}_2$O${}_6$Cl${}_2$
• Dependence of band gaps in d-electron perovskite oxides on magnetism
• Improper s-wave symmetry for the electronic pairing in iron-based superconductors by first-principles calculation
• Self-consistent tight-binding description of Dirac points moving and merging in two dimensional optical lattices
• Bloch oscillations of spin-orbit-coupled cold atoms in an optical lattice and spin current generation
• Designing nickelate superconductors with $d^8$ configuration exploiting mixed-anion strategy
• Oxidation states, Thouless' pumps, and non-trivial ionic transport in non-stoichiometric electrolytes
• On the calculation of crystal field parameters using Wannier functions
• Understanding High-Field Electron Transport Properties of Monolayer Transition Metal Dichalcogenides and Strain Effects
• Band structure and charge doping effects of potassium-adsorbed FeSe/SrTiO3 system
• Effect of N, C and B interstitials on the structural and magnetic properties of alloys with Cu${}_3$Au-structure
• Prediction of orbital selective Mott phases and block magnetic states in the quasi-one-dimensional iron chain Ce${}_2$O${}_2$FeSe${}_2$ under hole and electron doping
• Interface control of electronic transport across the magnetic phase transition in SrRuO_3/SrTiO_3 heterointerface
• Strongly enhanced Rashba splittings in oxide heterostructure: a tantalite monolayer on BaHfO${}_3$
• The inverse thermal spin-orbit torque and the relation of the Dzyaloshinskii-Moriya interaction to ground-state energy currents
• Importance of effective dimensionality in manganese pnictides
• PYATB: An Efficient Python Package for Electronic Structure Calculations Using Ab Initio Tight-Binding Model
• Isoelectronic tuning of heavy fermion systems: Proposal to synthesize Ce3Sb4Pd3
• Formation, stability, and highly nonlinear optical response of excitons to intense light fields interacting with two-dimensional materials
• The fate of quasiparticles at high-temperature
• Thermally driven anomalous Hall effect transitions in FeRh
• Comment on "Linear Scaling of the Exciton Binding Energy versus the Band Gap of Two-Dimensional Materials"
• BaSn${}_2$: A new, wide-gap, strong topological insulator
• Prediction of Nontrivial Band Topology and Superconductivity in Mg${}_2$Pb
• Magnetic molecular orbitals in MnSi
• Hund's metal crossover and superconductivity in the 111 family of iron-based superconductors
• Leveraging Electron-Phonon Interaction to Enhance Thermoelectric Power Factor in Graphene-Like Semimetals
• The Huygens Principle of Angle-Resolved Photoemission
• Quantification of Coulomb Interactions in layered Lithium and Sodium Battery Cathode Materials
• Switchable large-gap quantum spin Hall state in two-dimensional MSi${}_2$Z${}_4$ materials class
• Bulk and surface electronic structure of Bi${}_4$Te${}_3$ from $GW$ calculations and photoemission experiments
• Effect of realistic out-of-plane dopant potentials on the superfluid density of overdoped cuprates
• Orbital ordering in the layered perovskite material CsVF${}_4$
• Bloch-Landau-Zener dynamics in single-particle Wannier-Zeeman systems
• Strain-induced topological transition in SrRu${}_2$O${}_6$ and CaOs${}_2$O${}_6$
• Hot electron cooling in InSb probed by ultrafast time-resolved terahertz cyclotron resonance
• Effect of uniaxial stress on the electronic band structure of NbP
• Third-order charge transport in a magnetic topological semimetal
• 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
• Calculation of model Hamiltonian parameters for LaMnO_3 using maximally localized Wannier functions
• Nodal line semimetal states in positive electrode material of lead-acid battery: Lead dioxide family and its derivatives
• Superexchange interactions and magnetic anisotropy in MnPSe${}_3$ monolayer
• Controlled Curie temperature, magnetocrystalline anisotropy, and valley polarization in 2D ferromagnetic Janus 2H-VSeS monolayer
• Electronic band structure and surface states in Dirac semimetal LaAgSb${}_2$
• From Atomic Semimetal to Topological Nontrivial Insulator
• Origin of the non-monotonic variance of Tc in the 1111 iron based superconductors with isovalent doping
• Two dimensional LiMgAs; a novel Topological Quantum Catalyst for Hydrogen Evolution Reaction
• Weyl nodal ring states and Landau quantization with very large magnetoresistance in square-net magnet EuGa${}_4$
• Band selection and disentanglement using maximally-localized Wannier functions: the cases of Co impurities in bulk copper and the Cu (111) surface
• Compressive-strain induced enhancement of exchange interactions and short-range magnetic order in Sr${}_2$IrO${}_4$ investigated by Raman spectroscopy
• Interaction-induced quantum spin Hall insulator in the organic Dirac electron system $\alpha$-(BEDT-TSeF)${}_2$I${}_3$
• Anisotropic linear and nonlinear charge-spin conversion in topological semimetal SrIrO3
• Temperature-Dependent and Magnetism-Controlled Fermi Surface Changes in Magnetic Weyl Semimetals
• On the Spatial Locality of Electronic Correlations in LiFeAs
• Ab initio analysis for initial process of Joule heating in semiconductors
• Hidden spin-orbital texture at the $\bar{\Gamma }$-located valence band maximum of a transition metal dichalcogenide semiconductor
• Topological and nodal superconductor kagome magnesium triboride
• Ab initio electron dynamics in high electric fields: accurate predictions of velocity-field curves
• Capacitively-coupled and inductively-coupled excitons in bilayer MoS${}_2$
• Nanoscale Determination of the Mass Enhancement Factor in the Lightly-Doped Bulk Insulator Lead Selenide
• Ferroelectric tuning of superconductivity and band topology in a two-dimensional heterobilayer
• Evidence of topological edge states in a superconducting nonsymmorphic nodal-line semimetal
• Magnetotransport properties of the layered CaAl2Si2 semimetal hosting multiple nontrivial topological states
• Abundant surface-semimetal phases in three-dimensional obstructed atomic insulators
• Exploring the role of nonlocal Coulomb interactions in perovskite transition metal oxides
• High-Order Topological Phase Diagram Revealed by Anomalous Nernst Effect in Janus ScClI Monolayer
• Designing Asymmetric Multiferroics with Strong Magnetoelectric Coupling
• Observation of S = 1/2 quasi-one-dimensional magnetic and magneto-dielectric behavior in a cubic SrCuTe2O6
• Electronic structure and magnetism in UGa2: DFT+DMFT approach
• Sign-reversed anomalous Nernst effect in the ferromagnetic Weyl-semimetal Fe${}_{3-x}$GeTe${}_2$: the role of Fe vacancies
• Magnetic-coupled electronic landscape in bilayer-distorted titanium-based kagome metals
• Large-Gap Quantum Anomalous Hall Insulators in $A$Ti$X$ Class
• Boosting the efficiency of ab initio electron-phonon coupling calculations through dual interpolation
• First-principles Study on the Magnetic Interactions in Honeycomb Na2IrO3
• Interlayer magnetic frustration driven quantum spin disorder in honeycomb compound In${}_3$Cu${}_2$VO${}_9$
• Strain Engineering of Magnetoresistance and Magnetic Anisotropy in CrSBr
• Emergent topological quantum orbits in the charge density wave phase of kagome metal CsV${}_3$Sb${}_5$
• Stability of the novel interorbital-hopping mechanism for ferromagnetism in multi-orbital Hubbard models
• Effect of Hubbard U on the construction of low energy Hamiltonians for LaMnO_3 via maximally localized Wannier functions
• Two-dimensional Topological Semimetals Protected by Symmorphic Symmetries
• Two-dimensional Heisenberg models with materials-dependent superexchange interactions
• Magnetism and Charge ordering in TMTTF${}_2$-PF${}_6$ organic crystals
• Alloying V in MnBi${}_2$Te${}_4$ for Robust Ferromagnetic Coupling and Quantum Anomalous Hall Effect
• Phonon dispersion and low energy anomaly in CaC${}_6$
• Anisotropy of electronic correlations: On the applicability of local theories to layered materials
• Probing 2D Black Phosphorus by Quantum Capacitance Measurements
• Noncentrosymmetric compensated half-metal hosting pure spin Weyl nodes, triple nodal points, nodal loops, and nexus fermions
• Feature-energy duality of topological boundary states in multilayer quantum spin Hall insulator
• Single-point spin Chern number in a supercell framework
• Structural, electronic, and dynamical properties of the tetragonal and collapsed tetragonal phases of KFe${}_2$As${}_2$
• 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
• Magnetic tuning of band topology evidenced by exotic quantum oscillations in the Dirac semimetal EuMnSb${}_2$
• Antiferromagnetic topological insulator with selectively gapped Dirac cones
• Enhancing thermopower and Nernst signal of high-mobility Dirac carriers by Fermi level tuning in the layered magnet EuMnBi${}_2$
• A combined First-principles and Boltzmann transport theory methodology for studying magnetotransport in magnetic materials
• Prediction of Topological Crystalline Insulator and Topological Phase Transitions in Two-dimensional PbTe Films
• Resonant inelastic x-ray scattering study of entangled spin-orbital excitations in superconducting PrFeAsO0.7
• (LaTiO${}_3$)${}_n$/(LaVO${}_3$)${}_n$ as a model system for unconventional charge transfer and polar metallicity
• Confinement-driven electronic and topological phases in corundum-derived $3d$-oxide honeycomb lattices
• Weyl Nodal Line-Surface Half-metal in CaFeO${}_3$
• Kinetic magnetoelectric effect in topological insulators
• High-field transport and hot electron noise in GaAs from first principles: role of two-phonon scattering
• Antiferromagnetic fluctuations and a dominant $d_{xy}$-wave pairing symmetry in nickelate-based superconductors
• Spin Texture and Mirror Chern number in Hg-Based Chalcogenides
• Type-II Nodal Line Fermions in New Z2 Topological Semimetals AV6Sb6 (A=K, Rb,and Cs) with Kagome Bilayer
• Electronic band structure of Sb2Te3
• Spin Hall effect in iron-based superconductors: A Dirac-point effect
• Interlayer Exchange Interaction Driven Topological Phase Transition in Antiferromagnetic Electride Gd${}_2$O
• Strongly anisotropic electronic and magnetic structures in oxide dichlorides RuOCl${}_2$ and OsOCl${}_2$
• Electronic structure in one-Fe Brillouin zone of iron-pnictide superconductor CsFe${}_2$As${}_2$
• Oxygen magnetic polarization, nodes in spin density, and zigzag spin order in oxides
• Orbital Ordering in Fe${}_{1-x}$Mn${}_x$V${}_2$O${}_4$: A First Principles Study
• Time-reversal-breaking topological phases in antiferromagnetic Sr${}_2$FeOsO${}_6$ films
• Electronic Structure of Magnetic Semiconductor CdCr_2Te_4: A Possible Spin-Dependent Symmetry Filter
• Hidden type-II Weyl points in the Weyl semimetal NbP
• Low energy bands and transport properties of chromium arsenide
• Higher-order topological and nodal superconducting transition-metal sulfides MS (M = Nb and Ta)
• Spin-dependent Seebeck effect and huge growth of thermoelectric parameters at band edges in H- and F-doped graphene, free-standing and deposited on 4H-SiC(0001) C-face
• Ferroelectrically tunable topological phase transition in In${}_2$Se${}_3$ thin films
• Tunable band gap in twisted bilayer graphene
• Optical bulk-boundary dichotomy in a quantum spin Hall insulator
• Probing the uniaxial strain-dependent valley drift and Berry curvature in monolayer MoSi${}_2$N${}_4$
• Room temperature ferromagnetic semiconductors through metal-semiconductor transition in monolayer MnSe2
• ARPES signature of the competition between magnetic order and Kondo effect in CeCoGe3
• Momentum-inversion symmetry breaking on the Fermi surface of magnetic topological insulators
• Orbital shift-induced boundary obstructed topological materials with a large energy gap
• Spin-orbit torques and tunable Dzyaloshinskii-Moriya interaction in Co/Cu/Co trilayers
• Nonsymmorphic symmetry protected node-line semimetal in the trigonal YH3
• Exploring Novel 2D Analogues of Goldene: Electronic, Mechanical, and Optical Properties of Silverene and Copperene
• Topologically Nontrivial Interband Plasmons in Type-II Weyl Semimetal MoTe${}_2$
• Interaction-driven Quantum Anomalous Hall Effect in Halogenated Hematite Nanosheets
• Ta2NiSe5: a candidate topological excitonic insulator with multiple band inversions
• Understanding the flat band in 1T-TaS2 using a rotated basis
• Quantum transport evidence of the boundary states and Lifshitz transition in Bi${}_4$Br${}_4$
• Topological Corner States in Graphene by Bulk and Edge Engineering
• The Iterated Projected Position Algorithm for Constructing Exponentially Localized Generalized Wannier Functions for Periodic and Non-Periodic Insulators in Two Dimensions and Higher
• Electronic noise of warm electrons in semiconductors from first-principles
• Fast electrically switchable large gap quantum spin Hall states in MGe${}_2$Z${}_4$
• Unusual anisotropic magnetoresistance due to magnetization-dependent spin-orbit interactions
• Investigating the high-temperature thermoelectric properties of n-type rutile TiO${}_2$
• Stable Higher-Order Topological Dirac Semimetals with ${\mathbb{Z}}_2$ Monopole Charge in Alternating-twisted Multilayer Graphenes and beyond
• Quantum spin Hall effect protected by spin U(1) quasisymmetry
• Singlet $s^{\pm }$-wave pairing in quasi-one-dimensional ACr${}_3$As${}_3$ (A=K, Rb, Cs) superconductors
• Tunable electronic and magneto-optical properties of monolayer arsenene from GW approximation to large-scale tight-binding simulations
• The Layer Hall Effect without External Electric Field
• An efficient method for hybrid density functional calculation with spin-orbit coupling
• Theory of resonant x-ray emission spectra in compounds with localized f electrons
• Room-temperature van der Waals magnetoresistive memories with data writing by orbital current in the Weyl semimetal TaIrTe4
• Understanding the Ising zigzag antiferromagnetism of FePS3 and FePSe3 monolayers
• Nernst effect of high-mobility Weyl electrons in NdAlSi enhanced by a Fermi surface nesting instability
• Superconducting properties of doped blue phosphorene: Effects of non-adiabatic approach
• Single-layer T'-type nickelates: Ni${}^{1+}$ is Ni${}^{1+}$
• Competing magnetic interactions in spin-1/2 square lattice: hidden order in Sr${}_2$VO${}_4$
• Mechanism of charge transfer/disproportionation in LnCu3Fe4O12 (Ln: Lanthanides)
• Nickel-Titanium double perovskite: A three-dimensional spin-1 Heisenberg antiferromagnet
• Hidden, one-dimensional, strongly nested, and almost half-filled Fermi surface in Ba${}_2$CuO${}_{3+y}$ superconductors
• Localised Wannier orbital basis for the Mott insulators GaV4S8 and GaTa4Se8
• Charge pumping driven by the laser-induced dynamics of the exchange splitting
• Charge ordering as the driving mechanism for superconductivity in rare-earth nickel oxides
• Spin-density wave and superconductivity in La${}_4$Ni${}_3$O${}_{10}$ under ambient pressure
• Possible counterintuitive enhancement of superconductivity in ladder-type cuprates by longitudinal compression
• Thermodynamic electric quadrupole moments of nematic phases from first-principles calculation
• Competition between d-wave superconductivity and magnetism in uniaxially strained Sr2RuO4
• Electronic structure in a rare-earth based nodal-line semimetal candidate PrSbTe
• Abundance of second order topology in $C_3$ symmetric two-dimensional insulators
• Microscopic origin of the excellent thermoelectric performance in n-doped SnSe
• Interacting weak topological insulators and their transition to Dirac semimetal phases
• Tensor network strategies for calculating biexcitons and trions in monolayer 2D materials beyond the ground state
• Engineering charge ordering into multiferroicity
• Pressure and Inversion Symmetry Breaking Field Driven First Order Phase Transition and Formation of Dirac Circle in Perovskites
• Magnetism in doped infinite-layer NdNiO2 studied by combined density functional theory and dynamical mean-field theory
• Renormalizing Antiferroelectric Nanostripes in ${\beta }^{\prime }-{\mathrm{In}}_2{\mathrm{Se}}_3$ via Optomechanics
• Creation of Half-metallic f -orbital Dirac Fermion with Superlight Elements in Orbital-Designed Molecular Lattice
• A first principles investigation of cubic BaRuO${}_3$: A Hund's metal
• Intrinsic ferromagnetic axion states and a single pair of Weyl fermions in the stable-state Mn\emph{X}${}_2$\emph{B}${}_2$\emph{T}${}_6$-family materials
• Plasmonic Quantum Dots in Twisted Bilayer Graphene
• Hybridization and spin-orbit coupling effects in quasi-one-dimensional spin-1/2 magnet Ba3Cu3Sc4O12
• Topological Phase Transition Induced by Image Potential States in MXenes: A Theoretical Investigation
• Magnetic hourglass fermions: from exhaustive symmetry conditions to high-throughput materials predictions
• A Pathway to Efficient Simulations of Charge Density Waves in Transition Metal Dichalcogenides: A Case Study for TiSe2
• High-energy magnetic excitations from heavy quasiparticles in CeCu${}_2$Si${}_2$
• Nonlinear phonon Hall effects in ferroelectrics: its existence and non-volatile electrical control
• Ultrafast Carrier Relaxation Dynamics in a Nodal-Line Semimetal PtSn${}_4$
• Dichotomy in Low- and High-energy Band Renormalizations in Trilayer Nickelate $L{a}_{4}N{i}_3{O}_{10}$: a Comparison with Cuprates
• Higher dimensional Wannier functions of multi-parameter Hamiltonians
• Spin relaxation in hole-doped transition metal dichalcogenide monolayer and bilayer with the crystal defects
• Robust atomic orbital in the cluster magnet LiMoO2
• Selective Control of Surface Spin Current in Topological Materials based on Pyrite-type OsX2 (X = Se, Te) Crystals
• Enhanced Magneto-optical Kerr Effect at Fe/Insulator Interfaces
• Theory of infrared double-resonance Raman spectrum in graphene: the role of the zone-boundary electron-phonon enhancement
• Superconductivity in the nodal-line compound La${}_3$Pt${}_3$Bi${}_4$
• Population Analysis with Wannier Orbitals
• WloopPHI: A tool for ab initio characterization of Weyl semimetals
• Facet dependent surface energy gap on magnetic topological insulators
• Composition and Stacking Dependent Topology in Bilayers from the Graphene Family
• First-principles study of magnetism and electric field effects in 2D systems
• Deciphering mechanisms of enhanced-retarded oxygen diffusion in doped Si
• Principle of Maximum Entanglement Entropy and Local Physics of Correlated many-body Electron-Systems
• Symmetry-protected Spinful Magnetic Weyl Nodal Loops and Multi-Weyl Nodes in $5d^n$ Cubic Double Perovskites $(n=1,2)$
• Novel Family of Topological Semimetals with Butterfly-like Nodal Lines
• Quantum anomalous Hall effects controlled by chiral domain walls
• Two-phonon scattering in non-polar semiconductors: a first-principles study of warm electron transport in Si
• Topological Phase Transition in Quasi-One-Dimensional Bismuth Iodide Bi4I4
• Cooperative effects of Jahn-Teller distortion, magnetism and Hund's coupling in the insulating phase of BaCrO${}_3$
• Unique surface-state connection between Weyl and nodal ring fermions in ferromagnetic material Cs2MoCl6
• Magnetism in stoichiometric and off-stoichiometric MnO clusters: Insights from {\it ab initio} theory
• Quasi-particle bands and structural phase transition of iron from Gutzwiller Density-Functional Theory
• Strain-induced topological charge control in multifold fermion systems
• Fully {\it ab-initio} electronic structure of Ca${}_2$RuO${}_4$
• Gate induced enhancement of spin-orbit coupling in dilute fluorinated graphene
• Fingerprints of spin-current physics on magnetoelectric response in the spin-$1/2$ magnet Ba${}_2$CuGe${}_2$O${}_7$
• Closing in on possible scenarios for infinite-layer nickelates: comparison of dynamical mean-field theory with angular-resolved photoemission spectroscopy
• Strong Particle-Hole Symmetry Breaking in a 200 kelvin Superconductor
• Charge transfer and metallicity in LaNiO${}_3$/LaMnO${}_3$ superlattices
• Skin Effect of Nonlinear Optical Responses in Antiferromagnets
• Quantum Computation for Predicting Electron and Phonon Properties of Solids
• First principles study of topological phase in chains of $3d$ transition metals
• Interaction-induced metallic state in graphene on hexagonal boron nitride
• Spin-orbit Hamiltonian for organic crystals from first principles electronic structure and Wannier functions
• Topological Phase Transition Coupled with Spin-Valley Physics in Ferroelectric Oxide Heterostructures
• Separate-path electron and hole transport across pi-stacked ferroelectrics for photovoltaic applications
• DFT2kp: effective kp models from ab-initio data
• Topological Phase Transition in Layered XIn${}_2$P${}_2$ (X = Ca, Sr)
• Prediction of Ideal Triple Degenerate Points in HfIrAs and HfIrBi
• Tuning Dirac nodes with correlated d-electrons in BaCo_{1-x}Ni_{x}S_{2}
• Surface state evolution induced by magnetic order in axion insulator candidate EuIn2As2
• Theoretical Modelling of High-Resolution X-Ray Absorption Spectra at Uranium M4 Edge
• Magnetism and berry phase manipulation in an emergent structure of perovskite ruthenate by (111) strain engineering
• First-principles study of LaOPbBiS${}_3$ and its analogous compounds as thermoelectric materials
• 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
• Doping-dependent bandwidth renormalization and spin-orbit coupling in (Sr${}_{1-x}$La${}_x$)${}_2$RhO${}_4$
• Analysis of charge states in the mixed valent ionic insulator AgO
• Disorder- and Topology-Enhanced Fully Spin-Polarized Currents in Nodal Chain Spin-Gapless Semimetals
• Reciprocal space study of Heisenberg exchange interactions in ferromagnetic metals
• Chiral Floquet Engineering on Topological Fermions in Chiral Crystals
• Intertwined charge and spin instability of La${}_3$Ni${}_2$O${}_7$
• First-Principles Correlated Approach to the Normal State of Strontium Ruthenate
• Hole sp3-character and delocalization in (Ga,Mn)As revised with pSIC and MLWF approaches - newly found spin-unpolarized gap states of s-type below 1% of Mn
• Correlated Electronic Structures and the Phase Diagram of Hydrocarbon-based Superconductors
• Conditions for orbital selective altermagnetism in Sr${}_2$RuO${}_4$: tight binding model, similarities with cuprates and implications on superconductivity
• Finite-temperature phase diagram of (111) nickelate bilayers
• Fermi surface, pressure-induced antiferromagnetic order, and superconductivity in FeSe
• Analysis of the unconventional chiral fermions in a non-centrosymmetric chiral crystal $\text{PtAl}$
• Dual topological nodal line and nonsymmorphic Dirac semimetal in three dimensions
• Bulk Photovoltaic Effects in Helimagnets
• Quasi-One-Dimensional Higher-Order Topological Insulators
• Superconductivity and a van Hove singularity confined to the surface of a topological semimetal
• First-principles study of an organometallic S=1/2 kagome compound
• Impact of Orientation Misalignments on Black Phosphorus Ultrascaled Field-effect Transistors
• Non-centrosymmetric, transverse structural modulation in SrAl4, and elucidation of its origin in the BaAl4 family of compounds
• Orbital doublet driven even-spin Chern insulators
• Angular dependence of Hall effect and magnetoresistance in SrRuO${}_3$-SrIrO${}_3$ heterostructures
• Tailoring spin waves in 2D transition metal phosphorus trichalcogenides via atomic-layer substitution
• Giant anisotropic magnetoresistance through a tilted molecular $\pi$-orbital
• Zoology of spin and orbital fluctuations in ultrathin oxide films
• Unraveling the unusually high electrical conductivity of the delafossite metal PdCoO${}_2$
• Engineering axion insulator phase in superlattices with inversion symmetry breaking
• Origin of the Type-II Weyl state in topological antiferromagnetic YbMnBi2
• Light-induced Odd-parity Magnetism in Conventional Collinear Antiferromagnets
• Competition between phonon mediated superconductivity and carriers localization in field-effect doped molybdenum dichalcogenides
• Two-dimensional half Chern-Weyl semimetal with multiple screw axes
• Higher-order topological superconductivity in a topological metal 1T${}^{\prime }$-MoTe${}_2$
• Vertical Heterostructures between Transition-Metal Dichalcogenides -- A Theoretical Analysis of the NbS${}_2$/WSe${}_2$ junction
• Non-volatile Electric Control of Magnetic and Topological Properties of MnBi2Te4 Thin Films
• Nature of the current-induced insulator-to-metal transition in Ca${}_2$RuO${}_4$ as revealed by transport-ARPES
• ${\sigma }_h$ symmetry and electron-phonon interaction in two-dimensional crystalline systems
• Topological superconductor candidates PdBi${}_2$Te${}_4$ and PdBi${}_2$Te${}_5$ from a generic ab initio strategy
• Low rank Green's function representations applied to dynamical mean-field theory
• Interface tool from Wannier90 to RESPACK: wan2respack
• Emergent charge density wave featuring quasi-one-dimensional chains in Ta-intercalated bilayer 2$H$-TaS${}_2$ with coexisting superconductivity
• Tunable anomalous Hall and Nernst effects in MM'X compounds
• Electric and magnetic fields tuned spin-polarized topological phases in two-dimensional ferromagnetic MnBi${}_4$Te${}_7$
• Weyl nodes close to the Fermi energy in NbAs
• Correlation between electronic polarization and shift current in cubic and hexagonal semiconductors LiZn$X$ ($X$ = P, As, Sb)
• Coexistence of localized and itinerant magnetism in intercalated iron-selenide (Li,Fe)OHFeSe
• Automatic, high-order, and adaptive algorithms for Brillouin zone integration
• Magnetic properties of Co doped Nb clusters
• Three-dimensional quasi-quantized Hall insulator phase in SrSi2
• The electronic structure and disorder effect of La${}_3$Ni${}_2$O${}_7$ superconductor
• Evolution of the Fermi surface of arsenic through the rhombohedral to simple-cubic phase transition: a Wannier interpolation study
• Effect of Electron-Phonon Interaction and Ionized Impurity Scattering on the Room Temperature Thermoelectric Properties of Bulk $MoS{e}_2$
• LaVO${}_3$: a true Kugel-Khomskii system
• First-principles study on the electrical resistivity in zirconium dichalcogenides with multi-valley bands: mode-resolved analysis of electron-phonon scattering
• Large Rashba Spin-Orbit Coupling and High-Temperature Quantum Anomalous Hall Effect in Re-Intercalated Graphene/CrI${}_3$ Heterostructure
• Effect of C-face 4H-SiC(0001) deposition on thermopower of single and multilayer graphene in AA, AB and ABC stacking
• Fermionic analogue of black hole radiation with a super high Hawking temperature
• Dual Bethe-Salpeter equation for the multi-orbital lattice susceptibility within dynamical mean-field theory
• Quadrupolar and Dipolar Excitons in Bilayer 2$H$-MoSe${}_2$
• Magnetic Correlations and Pairing Tendencies of the Hybrid Stacking Nickelate Superlattice La${}_7$Ni${}_5$O${}_{17}$ (La${}_3$Ni${}_2$O${}_7$/La${}_4$Ni${}_3$O${}_{10}$) under Pressure
• Diagrammatic quantum Monte Carlo toward the calculation of transport properties in disordered semiconductors
• A Local Quantum Phase Transition in YFe${}_2$Al${}_{10}$
• $GW$+EDMFT investigation of Pr${}_{1-x}$Sr${}_x$NiO${}_2$ under pressure
• Controllable Weyl Nodes and Fermi Arcs from Floquet Engineering Triple Fermions
• An ab-initio study of topological and transport properties of YAuPb
• Effects of Structural Distortions on the Electronic Structure of T-type Transition Metal Dichalcogenides
• Strain-induced nonrelativistic altermagnetic spin splitting effect
• Correlation-driven electronic nematicity in the Dirac semimetal BaNiS2
• Complex magnetism of the two-dimensional antiferromagnetic Ge2F: from a Néel spin-texture to a potential antiferromagnetic skyrmion
• Pseudo-spin triplet superconductivity in transition-metal dichalcogenide monolayers and Andreev reflection in the lateral heterostructures of 2$H$-NbSe${}_2$
• Berry curvature and shift vector effects at high-order wave mixing in biased bilayer graphene
• Orthorhombic fulleride (CH3NH2)K3C60 close to Mott-Hubbard instability: Ab initio study
• On the cuprates' universal waterfall feature: evidence of a momentum-driven crossover
• Chern insulating phases and thermoelectric properties of EuO/MgO(001) superlattices
• Ab-initio analysis of plasmon dispersion in sodium under pressure
• Electronic transmission in the lateral heterostructure of semiconducting and metallic transition-metal dichalcogenide monolayers
• Optimally Localized Wannier Functions for 2D Chern Insulators
• 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
• Scattering Theory Approach to Inelastic Transport in Nanoscale Systems
• Three-dimensional higher-order saddle points induced flat bands in Co-based kagome metals
• In-plane electric polarization of bilayer graphene nanoribbons by interlayer bias voltage
• Zigzag chain structure transition and orbital fluctuations in Ni-based superconductors
• Electronic correlations in vanadium chalcogenides: BaVSe3 versus BaVS3
• Type-II Dirac line node in strained Na3N
• Fermi-Liquid $T^2$ Resistivity: Dynamical Mean-Field Theory Meets Experiment
• Symmetry-adapted closest Wannier modeling based on complete multipole basis set
• Origin of the Diagonal Double-Stripe Spin-Density-Wave and Potential Superconductivity in Bulk La${}_3$Ni${}_2$O${}_7$ at Ambient Pressure
• 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
• Electronic Structure, Magnetic and Pairing Tendencies of Alternating Single-layer Bilayer Stacking Nickelate La${}_5$Ni${}_3$O${}_{11}$ Under Pressure
• Charge transfer in LaVO${}_3$/LaTiO${}_3$ multilayers: strain-controlled dimensionality of interface metallicity between two Mott insulators
• Electronic structure of fullerene nanoribbons
• Ferroelectric Antiferromagnetic Lifting of Spin-Valley Degeneracy
• Anomalous valley Hall effect in monolayer chromium-based triple-Q magnets
• Theoretical study on hot-carrier generation, transport and injection in TiN/TiO${}_2$ junction
• HTESP (High-throughput electronic structure package): a Package for the high-throughput $ab$ $initio$ calculations
• Renormalization of the Mott gap by lattice entropy: The case of 1T-TaS2
• Extracting unconventional spin texture in two dimensional topological crystalline insulator bismuthene via tuning bulk-edge interactions
• Possible Way to Make MgFeGe a New Fe-based Superconductor
• Structural phase transitions and superconductivity in the Heusler intermetallics $X$Pd${}_2$Sn ($X$ = Ti, Zr, Hf)
• Two-dimensional anisotropic Dirac materials PtN4C2 and Pt2N8C6 with quantum spin and valley Hall effects
• Strong charge density wave fluctuation and sliding state in PdTeI with quasi-1D PdTe chains
• Strong charge and spin fluctuations in La${}_2$O${}_3$Fe${}_2$Se${}_2$
• Multi-type Dirac fermions protected by orthogonal glide symmetries in a noncentrosymmetric system
• Unprotected edge modes in quantum spin Hall insulator candidate materials
• Spin Dynamics and Resonant Inelastic X-ray Scattering in Chromium with Commensurate Spin-Density Wave Order
• Crystal structure built from a GeO${}_6$-GeO${}_5$ polyhedra network with high thermal stability: $\beta$-SrGe${}_2$O${}_5$
• Nodal lines and mapping to mirror Chern numbers in Ca${}_2$As family
• Generalized Wannier functions: a comparison of molecular electric dipole polarizabilities
• Training biases in machine learning for the analytic continuation of quantum many-body Green's functions
• Boson Slave Solver (BoSS) v1.1
• LinReTraCe: The Linear Response Transport Centre
• Pitfalls and solutions for perovskite transparent conductors
• Exchange couplings for Mn ions in CdTe: validity of spin models for dilute magnetic II-VI semiconductors
• Localized Wannier function based tight-binding models for two-dimensional allotropes of bismuth
• Intertwined charge, spin, and pairing orders in doped iron ladders
• Multipeak Negative Differential Resistance from Interplay between Nonlinear Stark Effect and Double-Branch Current Flow
• Topological Fermi-arc surface resonances in bcc iron
• Orbital-selective correlations and renormalized electronic structure in LiFeAs
• Observation of 1D Fermi arc states in Weyl semimetal TaAs
• Intertwined Space-Time Symmetry, Orbital Magnetism and Dynamical Berry Curvature in a Circularly Shaken Optical Lattice
• Superconducting gap symmetry from Bogoliubov quasiparticle interference analysis on {Sr}${}_2${RuO}${}_4$
• Compact Wannier Functions in One Dimension
• Paramagnon dispersion and damping in doped Na${}_x$Ca${}_{2-x}$CuO${}_2$Cl${}_2$
• Stacking-dependent electronic structure of ultrathin perovskite bilayers
• Highly Fluorinated Graphene
• Understanding the ferromagnetic insulating state in Cr doped VO${}_2$
• Prediction of $\mathrm{TiRhAs}$ as a Dirac Nodal Line Semimetal via First-Principles Calculations
• Electronic structure, magnetic properties and pairing tendencies of the copper-based honeycomb lattice Na${}_2$Cu${}_2$TeO${}_6$
• A large spin-splitting altermagnet designed from the hydroxylated MBene monolayer
• 5d orbital Induced Room Temperature Quantum Anomalous Hall Effect in TbCl
• Strongly Ideal Robust Weyl Semimetals in Cubic Symmetry with Spatial-Inversion Breaking
• Ferroelectric polarization controlled orbital Hall conductivity in a higher-order topological insulator: \textit{d1T}-phase monolayer MoS${}_2$
• Metal-to-superconductor Transition Induced by Lithium Adsorption on Monolayer 1$T$-Nb${}_2$C
• Noncollinear Magnetic Modulation of Weyl Nodes in Ferrimagnetic Mn${}_3$Ga
• Ab-initio study of the Coulomb interaction in NbxCo clusters: Strong on-site versus weak non-local screening
• Intrinsic surface dipole in topological insulators
• Electron-phonon coupling and superconductivity in LiB${}_{1+x}$C${}_{1-x}$
• Pressure-Driven Topological Phase Transition in the Yb Chalcogenides YbO and YbS
• Gate-tunable Intrinsic Anomalous Hall Effect in Epitaxial MnBi2Te4 Films
• New memory devices based on the proton transfer process
• A silver(II) route to unconventional superconductivity
• Ab initio analysis of the topological phase diagram of the Haldane model
• Symmetry-protected Dirac nodal lines and large spin Hall effect in ${\mathbf{V}}_6\mathbf{S}{\mathbf{b}}_4$ with kagome bilayer
• A Bespoke Single-Band Hubbard Model Material
• Direct evidence of intrinsic Mott state and its layer-parity oscillation in a breathing kagome crystal down to monolayer
• 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
• Spin-Phonon coupling parameters from maximally localized Wannier functions and first principles electronic structure: the case of durene single crystal
• Unifying Strain-driven and Pressure-driven Superconductivity in La${}_3$Ni${}_2$O${}_7$: Suppressed charge/spin density waves and enhanced interlayer coupling
• Ab-initio calculation of the Hubbard $U$ and Hund exchange $J$ in local moment magnets: The case of Mn-based full Heusler compounds
• Ferroelectrically Switchable Half-Quantized Hall Effect
• Unconventional topological phase transition from semimetal to insulator in SnBi2Te4: Role of anomalous thermal expansion
• Large-gap quantum anomalous Hall states induced by functionalizing buckled Bi-III monolayer/Al${}_2$O${}_3$
• Wannier-based implementation of the coherent potential approximation with applications to Fe-based transition-metal alloys
• Supercell Wannier functions and a faithful low-energy model for Bernal bilayer graphene
• Doping induced multiferroicity and quantum anomalous Hall effect in $\alpha$-In${}_2$Se${}_3$ thin films
• Stable $2R$ van der Waals heterostructures of NbS${}_2$ and $M$Se${}_2$ for $M$=Mo and W
• Topological Nature of Orbital Chern Insulators
• The Iso-electronic Series $C{a}_{2-x}S{r}_{x}Ru{O}_4$: Structural Distortion, Effective Dimensionality, Spin Fluctuations and Quantum Criticality
• Interlayer Hopping between Surface Mott Insulator and Bulk Band Insulator in layered 1T-TaS_{2}
• Dissipative Edge Transport in Disordered Axion Insulator Films
• Vibrational dynamics of CO on Pd(111) in and out of thermal equilibrium
• Analysis of the spin Hall effect in CuIr alloys: Combined approach of density functional theory and Hartree-Fock approximation
• Gating orbital memory with an atomic donor
• Generalization of the Nested Wilson Loop Formalism in Topological Dirac Semimetals with Higher-order Fermi Arcs
• Thermoelectric effect in kagome lattice enhanced at van Hove singularities
• Topological transition in Pb1-xSnxSe using Meta-GGA
• Anion-Anion Bonding and the Topology in Ternary Iridium Seleno-Stannides
• Quantum Anomalous Hall Effect in a Perovskite and Inverse-Perovskite Sandwich Structure
• Coexistence of Rashba Effect and Spin-valley Coupling in TiX2 (X= Te, S and Se) based Heterostructures
• Investigation on high-order planar Hall effect in trigonal PtBi${}_2$
• Intrinsic antiferromagnetic topological insulator and axion state in V2WS4
• Confined Electron and Hole States in Semiconducting Carbon Nanotube sub-10 nm Artificial Quantum Dots
• Cascade donor-acceptor organic ferroelectric layers, between graphene sheets, for solar cell applications
• Applying experimental constraints to a one-dimensional model for BiS2 superconductivity
• General trends of electronic structures, superconducting pairing, and magnetic correlations in the Ruddlesden-Popper nickelate $m$-layered superconductors La${}_{m+1}$Ni${}_m$O${}_{3m+1}$
• Low-loss two-dimensional plasmon modes in antimonene
• SrPd, a candidate material with extremely large magnetoresistance
• Localised Wannier functions in metallic systems
• Comparative analysis of methods for calculating Hubbard parameters using cRPA
• Moiré flat bands and antiferroelectric domains in lattice relaxed twisted bilayer hexagonal boron nitride under perpendicular electric fields
• The $S=1$ dimer system K${}_2$Ni(MoO${}_4$)${}_2$: a candidate for magnon Bose-Einstein condensation
• Efficient magnetic superstructure optimization with $\Theta \Phi$
• Vacancy-induced tunable Kondo effect in twisted bilayer graphene
• Direct evidence of electron-hole compensation for XMR in topologically trivial YBi
• Microscopic Analysis of Resonant Inelastic X-Ray Scattering in Orbital-Ordered KCuF3
• Nodal surface and persistent spin texture in a Weyl semimetal without mirror symmetry
• Epitaxial growth and transport properties of a metallic altermagnet CrSb on a GaAs (001) substrate
• Multilayer engineering of CaVO${}_3$ thin films with SrTiO${}_3$ and LaAlO${}_3$ from DFT+DMFT
• Enhancement of temperature of quantum anomalous Hall effect in two-dimensional germanene/magnetic semiconductor heterostructures
• MPd5 kagome superconductors studied by density functional calculations
• Spin-dimer ground state driven by consecutive charge and orbital ordering transitions in the anionic mixed-valence compound Rb${}_4$O${}_6$
• Origin of $sp$-electron magnetism in Graphitic Carbon Nitride
• Isolated nearly flat higher Chern band in monolayer transition metal trihalides
• Electrodynamic properties of an artificial heterostructured superconducting cuprate
• Effective lattice Hamiltonian for monolayer tin disulphide: tailoring electronic structure with electric and magnetic fields
• Linear magnetoresistance with a universal energy scale in a strong-coupling superconductor
• Comparative study of the compensated semi-metals LaBi and LuBi : A first-principles approach
• Direct observation of distinct minibands in moiré superlattices
• Stabilization of $s$-wave superconductivity through arsenic $p$-orbital hybridization in electron-doped BaFe${}_2$As${}_2$
• BinPo: An open-source code to compute the band structure of two-dimensional electron systems
• Chiral phononic and electronic edge modes of EuPtSi
• Microscopic origin of pressure-induced isosymmetric transitions in fluoromanganate cryolites
• Ferromagnetic Negative Charge-Transfer Insulator: from Theoretical Proposal to Material Realization
• Efficient Method for Prediction of Meta-stable/Ground Multipolar Ordered States and its Application in Monolayer $\alpha$-\ce{RuX3} (X=Cl,I)
• Dual-Switch Control of a Layer-Locked Anomalous Valley Hall Effect in a Sliding Ferroelectric Antiferromagnet
• Tailoring topological states in silicene using different halogen-passivated Si(111) substrates
• Giant Enhancement of Superconductivity in Zr Point Contacts
• A phase diagram for band inversion of topological materials as a function of interactions between two involved bands
• DMFT study on the electron-hole asymmetry of the electron correlation strength in the high Tc cuprates
• Goodenough-Kanamori-Anderson rules in 2D magnet: A chemical trend in MCl2 with M=V, Mn, and Ni
• Efficient field-free perpendicular magnetization switching by a magnetic spin Hall effect
• Interplay of broken symmetry and delocalized excitations in the insulating state of 1$T$-TaS${}_2$
• Spin-orbit coupling, minimal model and potential Cooper-pairing from repulsion in BiS${}_2$-superconductors
• Driving force for martensitic transformation in Ni${}_2$Mn${}_{1+x}$Sn${}_{1-x}$
• Topological phase diagram of Pb1-xSnxSe1-yTey
• Delocalized polaron and Burstein-Moss shift induced by Li in $\alpha$-${\text{V}}_2{\text{O}}_5$: DFT+DMFT study
• Hidden spin-orbital hexagonal ordering induced by strong correlations in LiVS${}_2$
• Second-order topological insulator in Bilayer borophene
• Accurate projected augmented wave datasets for BaFe${}_2$As${}_2$
• 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
• Shear-resistant topology in quasi one-dimensional van der Waals material Bi${}_4$Br${}_4$
• Nonlinear optical response in kagome lattice with inversion symmetry breaking
• Quasi-linear magnetoresistance and paramagnetic singularity in Hypervalent Bismuthide
• Impact of Ferroelectric Distortion on Thermopower in BaTiO3
• Quantum geometric bounds in spinful systems with trivial band topology
• Ferroelectric $\pi$-stacks of molecules with the energy gaps in the sunlight range
• Contrasting magnetism in VPS3 and CrI3 monolayers with the common honeycomb S = 3/2 spin lattice
• BaCuS2: a superconductor with moderate electron-electron correlation
• Bound states in and out of the continuum in nanoribbons with wider sections: A novel recursive S-matrix method
• Layer Construction of Three-Dimensional Z2 Monopole Charge Nodal Line Semimetals and prediction of the abundant candidate materials
• Facilitating field-free perpendicular magnetization switching with a Berry curvature dipole in a Weyl semimetal
• An anomalous band inversion protected by symmetry in a topological insulator of the Kane-Mele model
• Common sublattice-pure van Hove singularities in the kagome superconductors $\text{A}$V${}_3$Sb${}_5$ ($\text{A}$ = K, Rb, Cs)
• Anomalous Circularly Polarized Light Emission induced by the Optical Berry Curvature Dipole
• Quaternary borocarbides: a testbed for DFT for superconductors
• The magnetic exciton of EuS revealed by resonant inelastic x-ray scattering
• Observation of pressure-induced Weyl state and superconductivity in a chirality-neutral Weyl semimetal candidate SrSi2
• Cobalt-dimer Nitrides -- a Potential Novel Family of High Temperature Superconductors
• Tuning topological surface states by cleavage angle in topological crystalline insulators
• Anomalously high supercurrent density in a two-dimensional topological material
• The Enduring Relevance of Semiempirical Quantum Mechanics
• Pressure driven Weyl-topological insulator phase transition in Weyl semimetal SrSi${}_2$
• Self-energy self-consistent density functional theory plus dynamical mean field theory
• He-Mg compounds and helium-driven nonmetal transition in metallic magnesium
• An ab-initio study on engineering quantum anomalous Hall effect in compensated antiferromagnet MnBi${}_2$Te${}_4$
• Correcting Delocalization Error in Materials with Localized Orbitals and Linear-Response Screening
• J = 0 nonmagnetic insulating state in K${}_2$Os$X_6$ (X = F, Cl and Br)
• Dissecting van der Waals interactions with Density Functional Theory -- Wannier-basis approach
• Anomalous transient blueshift in the internal stretch mode of CO/Pd(111)
• Theoretical Study of $L$-edge Resonant Inelastic X-ray Scattering in La${}_2$CuO${}_4$ on the Basis of Detailed Electronic Band Structure
• Topological nonsymmorphic insulator versus Dirac semimetal in KZnBi
• Intrinsic spin-valley locking for conducting electrons in metal-semiconductor-metal lateral hetero-structures of $1H$-transition-metal dichalcogenides
• Robust Wannierization including magnetization and spin-orbit coupling via projectability disentanglement
• A topological Hund nodal line antiferromagnet
• Interplay of magnetism and band topology in Eu${}_{1-x}$Ca${}_x$Mg${}_2$Bi${}_2$ (x=0, 0.5) from first principles study
• Realization of Z${}_2$ Topological Metal in Single-Crystalline Nickel Deficient NiV${}_2$Se${}_4$
• Universal quasi-degenerate orbital origin of two-dome phases in iron pnictide superconductors
• Correlation stabilized ferromagnetic MnRuAs with distorted kagome lattice
• Strain-induced collapse of Landau Levels in real Weyl semimetals
• Evolution of electronic and magnetic properties of Sr${}_2$IrO${}_4$ under strain
• Emergent topological states via digital (001) oxide superlattices
• Contacts for organic switches with carbon-nanotube leads
• Breakdown of the Hund's Rule in CuFeAs
• Orbital anomalous Hall effect in the few-layer Weyl semimetal TaIrTe4
• Electronic structure in a transition metal dipnictide TaAs2
• Anti-commutative dynamical magneto-electric response in certain solid state materials
• First-Principles study of an S = 1 quasi-1D quantum molecular magnetic material
• Pressure Correction in Density Functional Theory Calculations
• Optical properties of monolayer, multilayer, and bulk BiI${}_3$ studied using time-dependent density functional theory
• (110) Facet of MgTe Zinc Blende Semiconductor: A Holy Grail for Modern Spintronics
• Magnetic-Field and Strain Engineering of Modulated Transverse Transport in Altermagnetic Topological Materials
• Dirac fermions in the altermagnet Ce4Sb3
• Field-free perpendicular magnetization switching by altermagnet with collinear spin current
• Emergence of bond-dependent highly anisotropic magnetic interactions in Sr${}_4$RhO${}_6$: a theoretical study
• Superconducting phase diagram of finite-layer nickelates Nd${}_{n+1}$Ni${}_n$O${}_{2n+2}$
• Trigonal warping effects on optical properties of anomalous Hall materials
• Tilted Dirac Fermions
• Charge Orders in Fully Intercalated Bilayer TaSe${}_2$: Dependence on Interlayer Stacking and Intercalation Sites
• Constrained Random Phase Approximation: the spectral method
• Facet-dependent giant spin orbit torque in single crystalline antiferromagnetic Ir-Mn / ferromagnetic permalloy bilayers
• Block Mott insulating state induced by next-nearest neighbor hopping in the S = 3/2 zigzag chain BaCoTe2O7
• Spontaneous charge-ordered state in Bernal-stacked bilayer graphene
• Pairing mechanism and superconductivity in pressurized La${}_5$Ni${}_3$O${}_{11}$
• de Haas-van Alphen effect and the first-principles study of the possible topological stannide Cu${}_3$Sn
• Wannier Functions Dually Localized in Space and Energy
• From strong to weak correlations in breathing-mode kagome van der Waals materials: Nb${}_3$(F,Cl,Br,I)${}_8$ as a robust and versatile platform for many-body engineering
• Frustrated network of indirect exchange paths between tetrahedrally coordinated Co in Ba2CoO4
• Pressure-induced collapse of ferromagnetism in Nickel
• Tuning spin currents in collinear antiferromagnets and altermagnets
• Compressive Strain Turns $s^{\pm }$ into $d$-Wave Pairing in One-unit-cell La${}_3$Ni${}_2$O${}_7$ Thin Film Via Substrate-Induced Hole Doping
• What can one learn about material structure given a single first-principles calculation?
• Chiral magnetoresistance in the Weyl semimetal NbP
• Three-orbital continuous model for $1H$-type metallic transition-metal dichalcogenide monolayers
• Strain-Enabled Giant Second-Order Susceptibility in Monolayer WSe${}_2$
• Effects of Compression on the Local Iodine Environment in Dipotassium Zinc Tetraiodate(V) Dihydrate K2Zn(IO3)4.2H2O
• Altermagnetism and Anomalous Transport in Ag${}^{2+}$ Fluorides: KAgF${}_3$ and K${}_2$AgF${}_4$
• Nanowire design by deep learning for energy efficient photonic technologies
• Emergent Quantum Phenomena of Noncentrosymmetric Charge-Density Wave in 1T-Transition Metal Dichalcogenides
• Nonreciprocal magnons in layered antiferromagnets VPX3(X =S,Se,Te)
• Orbital order and electron itinerancy in CoV${}_2$O${}_4$ and Mn${}_{0.5}$Co${}_{0.5}$V${}_2$O${}_4$ from first principles
• MoireStudio: A Universal Twisted Electronic Structure Calculation Package
• Comparative ${}^{181}$Ta-NQR Study of Weyl Monopnictides TaAs and TaP: Relevance of Weyl Fermion Excitations
• Interaction-driven spin-orbit effects and Chern insulating phases in corundum-based $4d$ and $5d$ oxide honeycomb lattices
• Pressure-Induced Restoration of the Reversed Crystal-Field Splitting in $\alpha$-Sr${}_2$CrO${}_4$
• Ideal Nodal-Sphere Semimetal in the Three-Dimensional Boron Allotrope CT-B${}_{24}$
• Atomically thin obstructed atomic insulators with robust edge modes and quantized spin Hall effect
• Self-energy corrected tight binding parameters for few p-block semiconductors in the hybridized atomic orbital basis constructed from first principles
• Electronic Properties of Lithiated SnO-based Anode Materials
• Universal Role of Combined Symmetry for the Protection of the Dirac Cone in Antiferromagnetic Topological Insulators
• Variational formulation for Wannier functions with entangled band structure
• DiracBilinears.jl: A package for computing Dirac bilinears in solids
• Superconductivity, valence-skipping and topological crystalline metal in AgSnSe${}_2$
• Electronic properties and surface states of RbNi${}_2$Se${}_2$
• Anisotropic terahertz optostriction in group-IV monochalcogenide compounds
• Less is more: Vacancy-engineered nodal-line semimetals
• Terahertz magneto-optical response in ferromagnetic Fe-Co-Al alloys
• Giant non-reciprocal band structure effect in a multiferroic material
• Winterface: An Interface from Wannier90 to Quantum Transport
• Unoccupied Topological Surface State in MnBi${}_2$Te${}_4$
• Frequency-Dependent Superconducting States From the Two-Time Linear Response Theory: Application To Sr${}_2$RuO${}_4$
• Chern-Selective multi-valley Flat Bands in Twisted Mono-Bilayer and Mono-Trilayer MoTe${}_2$
• Enhanced Itinerant Ferromagnetism in Hole-doped Transition Metal Oxides: Beyond the Canonical Double Exchange Mechanism
• Bulk Rashba spin splitting and Dirac surface state in $p$-type (Bi${}_{0.9}$Sb${}_{0.1}{)}_2$Se${}_3$ single crystal
• A $d^8$ anti-Hund's Singlet Insulator in an Infinite-layer Nickelate
• Effect of Rashba spin-orbit coupling on topological phases in monolayer ZnIn2Te4
• Van-Hove tuning of Fermi surface instabilities through compensated metallicity
• Substantial optical dielectric enhancement by volume compression in LiAsSe${}_2$
• Disentanglement via entanglement: A unified method for Wannier localization
• Berry curvature generation detected by Nernst responses in ferroelectric Weyl semimetal
• Theory of Graphene Raman Spectroscopy
• Role of On-site and Inter-site Coulomb Interactions in KV${}_3$Sb${}_5$: A first-principles DFT+$U$+$V$ study
• Non-Superconducting Non-Abelian Statistics in One-Dimensional Topological Insulators
• Unconventional enhancement of anomalous Hall effect by tilt of Zeeman field in topologically-nontrivial MXenes, $M_2{M}^{\prime }$C${}_2$O${}_2$
• Intrinsic higher-order topological states in 2D honeycomb Z_2 quantum spin Hall insulators
• Hidden wallpaper fermion and third-order topological insulator
• Finite size and volume effects in line node semimetals: a first-principles investigation
• Dirac topological insulator in the d${}_{z^2}$ manifold of a honeycomb oxide
• The origin and scarcity of breathing pyrochlore lattices in spinel oxides
• Plasmonic polaron in self-intercalated 1T-TiS2
• Bipolarized Weyl semimetals and quantum crystal valley Hall effect in two-dimensional altermagnetic materials
• Porous-B${}_{18}$: An Ideal Topological Semimetal with Symmetry-Enforced Orthogonal Nodal-Line and Nodal-Surface States
• A non-iterative method for the vertex corrections of the Kubo formula for electric conductivity
• Ferromagnetic Peierls insulator state in $A$Mg${}_4$Mn${}_6$O${}_{15}$ ($A$ = K, Rb, Cs)
• Plane-wave many-body corrections to the conductance in bulk tunnel junctions
• Staggered Dzyaloshinskii-Moriya and canting angle in centrosymmetric altermagnetic and ferromagnetic phases: influence on the anomalous Hall effect and Weyl points
• Ultrafast Magneto-optical Fingerprints of Altermagnetism in MnTe
• Multiple types of spin textures and robust valley physics in MP${}_2$X${}_6$
• Realization of multiple topological states and topological phase transitions in (4,0) carbon nanotube derivatives
• Designing a polymerized phenalenyl tessellation molecule to realize a super-honeycomb antiferromagnetic S = 3/2 spin system
• Topological Charge Quadrupole Protected by Spin-Orbit U(1) Quasi-Symmetry in Antiferromagnet NdBiPt
• First principles study of bandgap tuning in GePbSe
• Incommensurate magnetic order drives singular angular magnetoresistance in a Weyl semimetal
• From a superconductor NdNiO${}_2$ to a Mott multiferroic BiNiO${}_2$
• RKKY interactions of CeB6 based on effective Wannier model
• General ab initio framework for electronic-order-induced lattice-dynamics symmetry breaking
• Theory of valence-band and core-level photoemission from plutonium dioxide
• Ferroelectric Control of Metal-Insulator Transition
• Spin-orbit torque switching of Néel order in band-inverted antiferromagnetic bilayer MnBi${}_2$Te${}_4$
• Optimization of Ab-Initio Based Tight-Binding Models
• Dynamical control of Coulomb interactions and Hubbard bands in monolayer 1T-TaS${}_2$
• Analysis of exchange interactions in dimers of Mn3 single-molecule magnets, and their sensitivity to external pressure
• Emergence of Type-I and Type-II Dirac line nodes in penta-octa-graphene
• Shift current conductivity in monolayer SnS: a tight-binding analysis
• Enhanced superconductivity in atomically thin noble metals: From quantum confinement to interface-induced Lifshitz transition
• Theory of unconventional magnetism in a Cu-based kagome metal
• Ferroelectric switchable altermagnetic-like compensated ferrimagnets with charge ordering
• Precompression engineering of metal-insulator transition and magnetism in designed breathing kagome systems
• Tuning the Topological Properties of the Antiferromagnetic V(Bi${}_{1-x}$Sb${}_x$)${}_2$Te${}_4$ via Sb concentration
• A weak topological insulator state in quasi-one-dimensional superconductor TaSe${}_3$
• Self-consistent $GW$+Extended Dynamical Mean Field Theory for semiconductors and insulators
• Mid-infrared monocrystalline interference coatings with excess optical loss below 10 ppm
• Antiferroaxial altermagnetism
• First-principles study of structural and electronic properties of multiferroic oxide Mn3TeO6 under high pressure
• Zero Indirect Band Gap and Flat Bands in a Niobium Oxyiodide Cluster Material
• Physical Pictures for Quasisymmetry in Crystals
• Magnetic topological Weyl fermions in half-metallic In${}_2$CoSe${}_4$
• Effect of superconductivity by Nb and V substitution in kagome CaPd5
• Tuning Transport Properties of Topological Edge States of Bi(111) Bilayer Film by Edge Adsorption
• Magnetism and Superconductivity in Iron-based Superconductors Decided by Condensed Particle-hole Excitations away from the Fermi Level
• Efficient spin-pumping and spin transport across epitaxial Mn${}_3$Sn(0001) noncollinear antiferromagnet/permalloy interfaces
• Terahertz Optics Driven Phase Transition in Two-Dimensional Multiferroics
• Termination dependence of the surface states in Pb${}_2$Pd
• Carbon-Rich Carbon Nitride Monolayers with Dirac Cones: Dumbbell C4N
• Crescent domain-wall pairs in anisotropic two-dimensional MnOI monolayer with fast dynamics
• Electrostatic Control of Magneto-Optic Excitonic Resonances in the van der Waals Ferromagnetic Semiconductor Cr${}_2$Ge${}_2$Te${}_6$
• Pressure-induced superconductivity and topological quantum phase transitions in a quasi-one-dimensional topological insulator: Bi4I4
• Metal-to-insulator transition in Pt-doped TiSe${}_2$ driven by emergent network of narrow transport channels
• Relativistic Spin-Lattice Interaction Compatible with Discrete Translation Symmetry in Solids
• Tuning electronic properties and Schottky contact in graphene-based van der Waals heterostructures by electric gating and interlayer coupling
• Designer three-dimensional electronic bands in asymmetric transition metal dichalcogenide heterostructures
• The possible coexistence of superconductivity and topological electronic states in 1T-RhSeTe
• Helmholtz Fermi Surface Harmonics: an efficient approach for treating anisotropic problems involving Fermi surface integrals
• Quantized Spin Hall Effect in Three-Dimensional Nodal-Ring Semimetal: Geometric Scaling and Symmetry-Engineered Spin Response
• Tomographic mapping of the hidden dimension in quasi-particle interference
• Tetrahedral rotations in alkaline-earth metal orthovanadates
• Intersite Coulomb repulsion driven quadrupole instability and magnetic ordering in the orbital frustrated Ba${}_2$MgReO${}_6$
• High-temperature observation of intralayer, interlayer, and Rydberg excitons in bulk van der Waals alloy single crystals
• Dimensionality tuning of heavy-fermion states in ultrathin CeSi2 films
• Macro-Dipole-Constrainted Learning of Atomic Charges for Accurate Electrostatic Potentials at Electrochemical Interfaces
• Theory and computation of Hall scattering factor in graphene
• Large-Gap Quantum Anomalous Hall Effect in Monolayer Halide Perovskite
• Intrinsic Berry Curvature Driven Anomalous Hall and Nernst Effect in Co${}_2$MnSn
• Magnetic correlation effects by the topological zero mode in a hydrogenated graphene vacancy $V_{111}$
• Kitaev interaction and possible spin liquid state in CoI2 and Co2/3Mg1/3I2
• Correlation Effects on Magnetic Structure and Lattice Dynamics of LaMn${}_7$O${}_{12}$: A First-Principles Study
• Surfaces and interfaces of infinite-layer nickelates studied by dynamical mean-field theory
• Robust Weyl Semimetal and Pressure-induced Superconductivity in Quasi-One-Dimensional (NbSe4)2I
• Magnetization signature of topological surface states in a non-symmorphic superconductor
• Large bandgap quantum anomalous hall insulator in a designer ferromagnet-topological insulator-ferromagnet heterostructure
• Electronic and optical properties of crystalline nitrogen versus black phosphorus: A comparative first-principles study
• Nature of magnetic exchange interactions in kagome antiferromagnets FeGe and FeSn
• Superconductivity in black phosphorus and the role of dynamical screening
• Computing localized representations of the kohn-sham subspace via randomization and refinement
• Wavefunction-Free Approach for Predicting Nonlinear Responses in Weyl Semimetals
• Intrinsic nonlinear valley Nernst effect
• Giant anomalous Hall and Nernst effect in magnetic cubic Heusler compounds
• Optical conductivity of the topologically-nontrivial MXenes, Mo${}_2$HfC${}_2$O${}_2$ and W${}_2$HfC${}_2$O${}_2$: first-principles calculation and effective model analysis
• Quantum anomalous Hall effect with high Chern number in two dimensional ferromagnets Ti2TeSO
• Intertwined charge, spin, and orbital degrees of freedom under electronic correlations in the one-dimensional Fe${}^{3+}$ chalcogenide chain
• Effect of Local Electron-Electron Correlation in Hydrogen-like Impurities in Ge
• Shaping Maximally Localized Wannier Functions via Discrete Adiabatic Transport
• Revealing the intrinsic electronic structure and complex fermiology of YRu2Si2 using angle-resolved photoemission spectroscopy
• First-principles study of magnetic interactions in FeGe
• Tunable Dual-Type Weyl Points in Dirac-Weyl Semimetal CaAgBi
• Enhanced anomalous Nernst effects in ferromagnetic materials driven by Weyl nodes
• Ferromagnetism in graphene traced to an antisymmetric orbital combination of involved electronic states
• Interlayer coupling driven stabilization and superconductivity in bilayer CoTe${}_2$
• Non-Abelian Charge Transport in Three-Flavor Gauge Semimetal Model with Braiding Majoranas
• Comparison of band-fitting and Wannier-based model construction for WSe${}_2$
• Topologically nontrivial flat bands and quantum Hall crossovers in square-octagon lattice materials
• 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
• Weak-coupling Mean-field Theory of Magnetic Properties of NiGa${}_2$S${}_4$
• Environmental Screening and Ligand-Field Effects to Magnetism in CrI${}_3$ Monolayer