First Principles Calculations for Topological Quantum Materials

Abstract

Discoveries of topological states and topological materials reshape our understanding of physics and materials over the last 15 years. First-principles calculations have been playing a significant role in bridging the theory of topology and experiments by predicting realistic topological materials. In this article, we overview the first-principles methodology on topological quantum materials. First, we unify different concepts of topological states in the same band inversion scenario. Then, we discuss the topology using first-principles band structures and newly-established topological materials databases. We stress challenges in characterizing symmetry-independent Weyl semimetals and calculating topological surface states, closing with an outlook on the exciting transport and optical phenomena induced by the topology.

arXiv comment26 pages, 7 figures

References in corpus (147)

• Topological Insulators
• Topological insulators and superconductors
• Quantum Spin Hall Effect in Graphene
• Quantum Spin Hall Effect and Topological Phase Transition in HgTe Quantum Wells
• $Z_2$ Topological Order and the Quantum Spin Hall Effect
• Quantum Spin Hall Insulator State in HgTe Quantum Wells
• Berry Phase Effects on Electronic Properties
• Anomalous Hall effect
• Electronic Structure of Pyrochlore Iridates: From Topological Dirac Metal to Mott Insulator
• Weyl and Dirac Semimetals in Three Dimensional Solids
• Topological Insulators with Inversion Symmetry
• Discovery (theoretical prediction and experimental observation) of a large-gap topological-insulator class with spin-polarized single-Dirac-cone on the surface
• Maximally localized Wannier functions: Theory and applications
• Discovery of a Weyl Fermion Semimetal and Topological Fermi Arcs
• Classification of topological quantum matter with symmetries
• WannierTools: An open-source software package for novel topological materials
• Weyl Semimetal in a Topological Insulator Multilayer
• Topological Crystalline Insulators
• Quantum Spin Hall Effect and Topological Field Effect Transistor in Two-Dimensional Transition Metal Dichalcogenides
• Quantized Electric Multipole Insulators
• Dirac semimetal and topological phase transitions in A3Bi (A=Na, K, Rb)
• Wannier90 as a community code: new features and applications
• Topological Materials: Weyl Semimetals
• Dirac semimetal in three dimensions
• Topological Insulator Materials
• Topological nodal semimetals
• Three Dimensional Dirac Semimetal and Quantum Transports in Cd3As2
• Higher-Order Topological Insulators
• Topological quantum chemistry
• Colloquium: Topological Band Theory
• Theoretical Discovery/Prediction: Weyl Semimetal states in the TaAs material (TaAs, NbAs, NbP, TaP) class
• Observation of the chiral anomaly induced negative magneto-resistance in 3D Weyl semi-metal TaAs
• Topological Crystalline Insulators in the SnTe Material Class
• Giant anomalous Hall effect in a ferromagnetic Kagome-lattice semimetal
• Negative magnetoresistance without well-defined chirality in the Weyl semimetal TaP
• Correlated quantum phenomena in the strong spin-orbit regime
• Beyond Dirac and Weyl fermions: Unconventional quasiparticles in conventional crystals
• Phase transition between the quantum spin Hall and insulator phases in 3D: emergence of a topological gapless phase
• Extremely large magnetoresistance and ultrahigh mobility in the topological Weyl semimetal NbP
• Quantum nonlinear Hall effect induced by Berry curvature dipole in time-reversal invariant materials
• The (High Quality) Topological Materials In The World
• $(d-2)$-dimensional edge states of rotation symmetry protected topological states
• Anomalous Hall Effect and Magnetic Monopoles in Momentum-Space
• Reflection symmetric second-order topological insulators and superconductors
• Tunable Multifunctional Topological Insulators in Ternary Heusler Compounds
• Topological nodal line semimetals with and without spin-orbital coupling
• Catalogue of Topological Electronic Materials
• Large anomalous Hall effect driven by non-vanishing Berry curvature in non-collinear antiferromagnetic Mn3Ge
• An equivalent expression of Z2 Topological Invariant for band insulators using Non-Abelian Berry's connection
• Higher-Order Topology in Bismuth
• Towards ideal topological materials: Comprehensive database searches using symmetry indicators
• Observation of the nonlinear Hall effect under time reversal symmetric conditions
• Topological Node-Line Semimetal in Three Dimensional Graphene Networks
• Surface States of the Topological Insulator Bi_{1-x}Sb_x
• Signatures of the Adler-Bell-Jackiw chiral anomaly in a Weyl Fermion semimetal
• Recent developments in transport phenomena in Weyl semimetals
• Topological nodal line semimetals
• A new platform for topological quantum phenomena : Topological Insulator states in thermoelectric Heusler-related ternary compounds
• Topological Crystalline Insulators and Topological Superconductors: From Concepts to Materials
• Three-Dimensional Topological Insulators
• First principles calculations of the Shift Current Bulk Photovoltaic Effect in Ferroelectrics
• Prediction of the Weyl semimetal in the orthorhombic MoTe2
• Dirac Fermions in Solids - from High Tc cuprates and Graphene to Topological Insulators and Weyl Semimetals
• Giant anomalous Nernst effect and quantum-critical scaling in a ferromagnetic semimetal
• Topological nature of nonlinear optical effects in solids
• Topological States on the Gold Surface
• Inversion Symmetric Topological Insulators
• Quantum anomalous Hall effect and related topological electronic states
• Giant anisotropic nonlinear optical response in transition metal monopnictide Weyl semimetals
• Wannier representation of Z_2 topological insulators
• Z2Pack: Numerical Implementation of Hybrid Wannier Centers for Identifying Topological Materials
• Multiple types of topological fermions in transition metal silicides
• High-throughput calculations of magnetic topological materials
• MoTe2: A Type-II Weyl Topological Metal
• Discovery of Weyl fermion semimetals and topological Fermi arc states
• Direct optical detection of Weyl fermion chirality in a topological semimetal
• Colossal Bulk Photovoltaic Effect in a Weyl Semimetal
• Large Fermi Arcs in Unconventional Weyl Semimetal RhSi
• Topological Weyl semimetals in the chiral antiferromagnetic materials Mn3Ge and Mn3Sn
• Topological Semimetals Predicted from First-principles Calculations
• Irvsp: to obtain irreducible representations of electronic states in the VASP
• Double Dirac Semimetals in Three Dimensions
• Higher-Order Topology, Monopole Nodal Lines, and the Origin of Large Fermi Arcs in Transition Metal Dichalcogenides XTe${}_2$ (X=Mo,W)
• Quantitative mappings between symmetry and topology in solids
• Transition-Metal Pentatelluride ZrTe${}_5$ and HfTe${}_5$: a Paradigm for Large-gap Quantum Spin Hall Insulators
• Weyl Metals
• Topological Semimetals with Triply Degenerate Nodal Points in θ-phase Tantalum Nitride
• Bulk-boundary correspondence of topological insulators from their Green's functions
• Symmetry indicators and anomalous surface states of topological crystalline insulators
• Magnetic Topological Quantum Chemistry
• Quantized Response and Topology of Insulators with Inversion Symmetry
• Angle-resolved photoemission spectroscopy and its application to topological materials
• Surface State Magnetization and Chiral Edge States on Topological Insulators
• Structure and Topology of Band Structures in the 1651 Magnetic Space Groups
• Band Topology and Linking Structure of Nodal Line Semimetals with Z2 Monopole Charges
• Topological Semimetals from first-principles
• Optical characterization of topological insulator surface states: Berry curvature-dependent response
• Confinement-induced Berry phase and helicity-dependent photocurrents
• Giant room temperature anomalous Hall effect and magnetically tuned topology in the ferromagnetic Weyl semimetal Co2MnAl
• The Berry curvature dipole in Weyl semimetal materials: an ab initio study
• Giant intrinsic spin Hall effect in the TaAs family of Weyl semimetals
• Diagrammatic approach to nonlinear optical response with application to Weyl semimetals
• Topological surface states and Fermi arcs of the noncentrosymmetric Weyl semimetals TaAs, TaP, NbAs, and NbP
• Helical edge and surface states in HgTe quantum wells and bulk insulators
• Co-existence of Weyl Fermion and Massless Triply Degenerate Nodal Points
• Efficient Topological Materials Discovery Using Symmetry Indicators
• Wannier Center Sheets in Topological Insulators
• Magnetically Switchable Light-Matter Interaction in the Two-Dimensional Magnet CrI3
• Experimental tests of the chiral anomaly magnetoresistance in the Dirac-Weyl semimetals Na${}_3$Bi and GdPtBi
• A large energy-gap oxide topological insulator based on the superconductor BaBiO3
• On the search for the chiral anomaly in Weyl semimetals: The negative longitudinal magnetoresistance
• Strongly enhanced Berry dipole at topological phase transitions in BiTeI
• High performance Wannier interpolation of Berry curvature and related quantities: WannierBerri code
• Rotation Anomaly and Topological Crystalline Insulators
• Observation of Unusual Topological Surface States in Half-Heusler Compounds LnPtBi (Ln=Lu, Y)
• Electrically tuneable nonlinear anomalous Hall effect in two-dimensional transition-metal dichalcogenides WTe2 and MoTe2
• Consequences of Time-reversal-symmetry Breaking in the Light-Matter Interaction: Berry Curvature, Quantum Metric and Diabatic Motion
• New fermions on the line in topological symmorphic metals
• Electronic Structures and Surface States of Topological Insulator Bi${}_{1-x}$Sb${}_x$
• Spin-Orbit Semimetals in the Layer Groups
• Gauge covariances and nonlinear optical responses
• Edge modes in band topological insulators
• Photogalvanic Effect in Weyl Semimetals from First Principles
• Chiral Quasiparticles at the Fermi Surface of the Weyl Semimetal TaAs
• Prediction of triple point fermions in simple half-Heusler topological insulators
• Finite-temperature violation of the anomalous transverse Wiedemann-Franz law
• Exploration and prediction of topological electronic materials based on first-principles calculations
• Resolving the Topological Classification of Bismuth with Topological Defects
• Difference frequency generation in topological semimetals
• Quantum oscillations and the Fermi-surface topology of the Weyl semimetal NbP
• Band Connectivity for Topological Quantum Chemistry: Band Structures As A Graph Theory Problem
• Giant linearly-polarized photogalvanic effect and second harmonic generation in two-dimensional axion insulators
• Symmetry indicators of band topology
• Topological Lifshitz Transitions and Fermi Arc Manipulation in Weyl Semimetal NbAs
• Theoretical prediction of topological insulator in ternary rare earth chalcogenides
• Topological semimetals studied by ab initio calculations
• Quasiparticle interference on type-I and type-II Weyl semimetal surfaces: a review
• Spin texture on the Fermi surface of tensile strained HgTe
• An ab-initio study of circular photogalvanic effect in chiral multifold semimetals
• Quasiparticle Interference Studies of Quantum Materials
• Semiclassical theory of the photogalvanic effect in non-centrosymmetric systems
• Comprehensive scan for nonmagnetic Weyl semimetals with nonlinear optical response
• Topologically entangled Rashba-split Shockley states on the surface of grey arsenic
• Nonvanishing sub-gap photocurrent as a probe of lifetime effects
• High-throughput screening for Weyl Semimetals with S${}_4$ Symmetry
• Topological Crystalline Metal in Orthorhombic Perovskite Iridates
• IrRep: symmetry eigenvalues and irreducible representations of ab initio band structures

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• Observation of Weyl point pair annihilation in a gyromagnetic photonic crystal
• Doubled Quantum Spin Hall Effect with High-Spin Chern Number in $\alpha$-Antimonene and $\alpha$-Bismuthene
• Topogivity: A Machine-Learned Chemical Rule for Discovering Topological Materials
• Equivalence of semiclassical and response theories for second-order nonlinear ac Hall effects
• Phononic Stiefel-Whitney topology with corner vibrational modes in two-dimensional Xenes and ligand-functionalized derivatives
• Discovering two-dimensional magnetic topological insulators by machine learning
• Band structure, superconductivity and polytypism in AuSn${}_4$
• Tuning the topological character of half-Heusler systems: A comparative study on Y$T$Bi ($T$ = Pd, Pt)
• Orbital shift-induced boundary obstructed topological materials with a large energy gap
• Intrinsic gyrotropic magnetic current from Zeeman quantum geometry
• Self-localized topological states in three dimensions
• When Energy and Information Revolutions Meet 2D Janus
• Topological phonon polariton enhanced radiative heat transfer in bichromatic nanoparticle arrays mimicking Aubry-André-Harper model
• Velocity Scanning Tomography for Room-Temperature Quantum Simulation
• Topological physics in quantum critical systems
• Non-trivial topology in rare-earth monopnictides from dimensionality reduction
• Visualization of Unconventional Rashba Band and Vortex Zero Mode in Topopogical Superconductor Candidate AuSn${}_4$
• Fidelity and variability in the interlayer electronic structure of the kagome superconductor CsV3Sb5
• Topological insulators and geometry of vector bundles
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• Quantum geometric map of magnetotransport
• Tuning the Topological Properties of the Antiferromagnetic V(Bi${}_{1-x}$Sb${}_x$)${}_2$Te${}_4$ via Sb concentration