Exploration and prediction of topological electronic materials based on first-principles calculations

Abstract

The class of topological insulator materials is one of the frontier topics of condensed matter physics. The great success of this field is due to the conceptual breakthroughs in theories for topological electronic states and is strongly motivated by the rich variety of material realizations, thus making the theories testable, the experiments operable, and the applications possible. First-principles calculations have demonstrated unprecedented predictive power for material selection and design. In this article, we review recent progress in this field with a focus on the role of first-principles calculations. In particular, we introduce the Wilson loop method for the determination of topological invariants and discuss the band inversion mechanism for the selection of topological materials. Recent progress in quantum anomalous Hall insulators, large-gap quantum spin Hall insulators, and correlated topological insulators are also covered.

arXiv comment29 pages, 3 figures

References in corpus (79)

• 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
• Superconducting proximity effect and Majorana fermions at the surface of a topological insulator
• Maximally-localized generalized Wannier functions for composite energy bands
• Anomalous Hall effect
• Electronic Structure of Pyrochlore Iridates: From Topological Dirac Metal to Mott Insulator
• Topological Insulators in Three Dimensions
• Topological Insulators with Inversion Symmetry
• Experimental Observation of the Quantum Anomalous Hall Effect in a Magnetic Topological Insulator
• Discovery (theoretical prediction and experimental observation) of a large-gap topological-insulator class with spin-polarized single-Dirac-cone on the surface
• A topological Dirac insulator in a quantum spin Hall phase : Experimental observation of first strong topological insulator
• Classification of topological insulators and superconductors in three spatial dimensions
• Topological Field Theory of Time-Reversal Invariant Insulators
• Quantum Spin Hall Effect in Silicene
• Topological invariants of time-reversal-invariant band structures
• Discovery of a Three-dimensional Topological Dirac Semimetal, Na3Bi
• Weyl Semimetal in a Topological Insulator Multilayer
• Quantized Anomalous Hall Effect in Magnetic Topological Insulators
• Maximally-localized Wannier functions for entangled energy bands
• Quantum Spin Hall Effect
• Topological Crystalline Insulators
• Dirac semimetal and topological phase transitions in A3Bi (A=Na, K, Rb)
• The GW method
• Dirac semimetal in three dimensions
• Topological Insulator Materials
• Topological nodal semimetals
• Three Dimensional Dirac Semimetal and Quantum Transports in Cd3As2
• Chern semi-metal and Quantized Anomalous Hall Effect in HgCr2Se4
• Topological Crystalline Insulators in the SnTe Material Class
• Observation of a topological 3D Dirac semimetal phase in high-mobility Cd3As2
• Large-gap quantum spin Hall insulators in tin films
• High temperature fractional quantum Hall states
• Experimental Realization of a Three-Dimensional Dirac Semimetal
• Fractional quantum Hall states at zero magnetic field
• Mott physics and band topology in materials with strong spin-orbit interaction
• Superconductivity in CuxBi2Se3 and its implications for pairing in the undoped topological insulator
• Three dimensional topological invariants for time reversal invariant Hamiltonians and the three dimensional quantum spin Hall effect
• Evidence for Helical Edge Modes in Inverted InAs/GaSb Quantum Wells
• Seeing the magnetic monopole through the mirror of topological surface states
• Nearly-flat bands with nontrivial topology
• Time Reversal Polarization and a Z_2 Adiabatic Spin Pump
• An equivalent expression of Z2 Topological Invariant for band insulators using Non-Abelian Berry's connection
• Topological Kondo Insulators
• Odd-Parity Topological Superconductors: Theory and Application to Cu${}_x$Bi${}_2$Se${}_3$
• Quantum Anomalous Hall Effect in Hg${}_{1-y}$Mn${}_y$Te Quantum Wells
• Topological Superconductivity and Superfluidity
• The space group classification of topological band insulators
• Topological Mott Insulators
• Fractional quantum Hall effect in the absence of Landau levels
• Quantum spin-liquid emerging in two-dimensional correlated Dirac fermions
• Ab initio calculation of the anomalous Hall conductivity by Wannier interpolation
• Inversion Symmetric Topological Insulators
• Wannier representation of Z_2 topological insulators
• Spectral and Fermi surface properties from Wannier interpolation
• Weyl semimetal with broken time reversal and inversion symmetries
• Low-temperature surface conduction in the Kondo insulator SmB${}_6$
• Correlated Topological Insulators with Mixed Valence
• Fractional topological insulators
• Quantized Response and Topology of Insulators with Inversion Symmetry
• Functionalized Germanene as a Prototype of Large-Gap Two-Dimensional Topological Insulators
• Quantum spin Hall effect in three dimensional materials: Lattice computation of Z${}_2$ topological invariants and its application to Bi and Sb
• Helical edge and surface states in HgTe quantum wells and bulk insulators
• Surface and Bulk Electronic Structure of the Strongly Correlated System SmB${}_6$ and Implications for a Topological Kondo Insulator
• Fractional topological insulators in three dimensions
• Topological Crystalline Kondo Insulator in Mixed Valence Ytterbium Borides
• Topological Classification of Crystalline Insulators with Point Group Symmetry
• Electronic Structures and Surface States of Topological Insulator Bi${}_{1-x}$Sb${}_x$
• LDA+Gutzwiller Method for Correlated Electron Systems: Formalism and Its Applications
• Efficient implementation of the Gutzwiller variational method
• Topological insulators from the Perspective of first-principles calculations
• Metacinnabar (β-HgS): a strong 3D topological insulator with highly anisotropic surface states
• Ab Initio Models of Dislocations
• Determining topological order from a local ground state correlation function
• Including many-body screening into self-consistent calculations: Tight-binding model studies with the Gutzwiller approximation
• Quantum spin Hall insulators and quantum valley Hall insulators of BiX/SbX (X = H, F, Cl, and Br) monolayers with a record bulk band gap

Cited by in corpus (43)

• Experimental discovery of Weyl semimetal TaAs
• Weyl semimetal phase in non-centrosymmetric transition metal monophosphides
• Topological Nodal Line Semimetal and Dirac Semimetal State in Antiperovskite Cu${}_3$PdN
• Topological Node-Line Semimetal in Three Dimensional Graphene Networks
• Topological Semimetals Predicted from First-principles Calculations
• Large-Gap Two-Dimensional Topological Insulator in Oxygen Functionalized MXene
• Topological Semimetals with Triply Degenerate Nodal Points in θ-phase Tantalum Nitride
• Bulk and Boundary Invariants for Complex Topological Insulators: From K-Theory to Physics
• Surface states in bulk single crystal of topological semimetal Co${}_3$Sn${}_2$S${}_2$ towards water oxidation
• Co-existence of Weyl Fermion and Massless Triply Degenerate Nodal Points
• Two-Dimensional Oxide Topological Insulator With Iron-Pnictide Superconductor LiFeAs Structure
• Actively controllable topological phase transition in phononic beam systems
• Experimental evidence of large-gap two-dimensional topological insulator on the surface of ZrTe5
• Topological Node-Line Semimetal in Compressed Black Phosphorus
• First Principles Calculations for Topological Quantum Materials
• Theoretical Prediction of Two-Dimensional Functionalized MXene Nitrides as Topological Insulators
• Three-component bosons in TiS, ZrSe and HfTe
• Coexisted Three-component Bosons and Two-component Weyl Bosons in TiS, ZrSe and HfTe
• Quantum Spin Hall Effect in 2D Transition Metal Dichalcogenide Haeckelites
• Emergence of topological bands on the surface of ZrSnTe crystal
• Evidence of topological insulator state in the semimetal LaBi
• $d$-Orbital Topological Insulator and Semimetal in Antifluorite Cu${}_2$S Family: Contrasting Spin Helicities, Nodal Box, and Hybrid Surface States
• Universal signatures of Fermi arcs in quasiparticle interference on the surface of Weyl semimetals
• Two Dimensional Antiferromagnetic Chern Insulator NiRuCl6
• Experimental observation of bulk nodal lines and electronic surface states in ZrB${}_2$
• Topological Insulator to Dirac Semimetal Transition Driven by Sign Change of Spin-Orbit Coupling in Thallium Nitride
• A Computational Non-Commutative Geometry Program for Disordered Topological Insulators
• Observation of Open-Orbit Fermi Surface Topology in Extremely Large Magnetoresistance Semimetal MoAs${}_2$
• Electron Transport in Dirac and Weyl Semimetals
• Noncentrosymmetric topological Dirac semimetals in three dimensions
• Surface-state-dominated transport in crystals of the topological crystalline insulator In-doped Pb${}_{1-x}$Sn${}_x$Te
• Topological nodal lines and hybrid Weyl nodes in YCoC${}_2$
• Topological phases in pyrochlore thallium niobate Tl${}_2$Nb${}_2$O${}_{6+x}$
• Prediction of Topological Crystalline Insulator and Topological Phase Transitions in Two-dimensional PbTe Films
• Symmetrical broken and nonlinear response of Weyl semimetal TaAs influenced by the topological surface states and Weyl nodes
• Band gap anomaly and topological properties in lead chalcogenides
• Long-Time Magnetic Relaxation in Antiferromagnetic Topological Material EuCd${}_2$As${}_2$
• Electronic structure and open-orbit Fermi surface topology in isostructural semimetals NbAs${}_2$ and W${}_2$As${}_3$ with extremely large magnetoresistance
• BaHgSn: A Dirac semimetal with surface hourglass fermions
• Functional renormalization group approach to interacting three-dimensional Weyl semimetals
• Spectroscopic Evidence on Realization of a Genuine Topological Nodal Line Semimetal in LaSbTe
• Emergent topological states via digital (001) oxide superlattices
• Topological Anderson insulator and reentrant topological transitions in a mosaic trimer lattice