TY - JOUR

T1 - Z2Pack

T2 - Numerical implementation of hybrid Wannier centers for identifying topological materials

AU - Gresch, Dominik

AU - Autes, Gabriel

AU - Yazyev, Oleg V.

AU - Troyer, Matthias

AU - Vanderbilt, David

AU - Bernevig, B. Andrei

AU - Soluyanov, Alexey A.

PY - 2017/2/23

Y1 - 2017/2/23

N2 - The intense theoretical and experimental interest in topological insulators and semimetals has established band structure topology as a fundamental material property. Consequently, identifying band topologies has become an important, but often challenging, problem, with no exhaustive solution at the present time. In this work we compile a series of techniques, some previously known, that allow for a solution to this problem for a large set of the possible band topologies. The method is based on tracking hybrid Wannier charge centers computed for relevant Bloch states, and it works at all levels of materials modeling: continuous k . p models, tight-binding models, and ab initio calculations. We apply the method to compute and identify Chern, Z(2), and crystalline topological insulators, as well as topological semimetal phases, using real material examples. Moreover, we provide a numerical implementation of this technique (the Z2Pack software package) that is ideally suited for high-throughput screening of materials databases for compounds with nontrivial topologies. We expect that our work will allow researchers to (a) identify topological materials optimal for experimental probes, (b) classify existing compounds, and (c) reveal materials that host novel, not yet described, topological states.

AB - The intense theoretical and experimental interest in topological insulators and semimetals has established band structure topology as a fundamental material property. Consequently, identifying band topologies has become an important, but often challenging, problem, with no exhaustive solution at the present time. In this work we compile a series of techniques, some previously known, that allow for a solution to this problem for a large set of the possible band topologies. The method is based on tracking hybrid Wannier charge centers computed for relevant Bloch states, and it works at all levels of materials modeling: continuous k . p models, tight-binding models, and ab initio calculations. We apply the method to compute and identify Chern, Z(2), and crystalline topological insulators, as well as topological semimetal phases, using real material examples. Moreover, we provide a numerical implementation of this technique (the Z2Pack software package) that is ideally suited for high-throughput screening of materials databases for compounds with nontrivial topologies. We expect that our work will allow researchers to (a) identify topological materials optimal for experimental probes, (b) classify existing compounds, and (c) reveal materials that host novel, not yet described, topological states.

KW - DIRAC SEMIMETAL CD3AS2

KW - WEYL FERMION SEMIMETAL

KW - AUGMENTED-WAVE METHOD

KW - HGTE QUANTUM-WELLS

KW - EXPERIMENTAL REALIZATION

KW - HALL CONDUCTANCE

KW - ENERGY-BANDS

KW - ELECTRON-GAS

KW - BERRYS PHASE

KW - INSULATORS

U2 - 10.1103/PhysRevB.95.075146

DO - 10.1103/PhysRevB.95.075146

M3 - статья

VL - 95

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 7

M1 - 075146

ER -