Z2Pack: Numerical implementation of hybrid Wannier centers for identifying topological materials

Gresch, Dominik; Autès, Gabriel; Yazyev, Oleg V.; Troyer, Matthias; Vanderbilt, David; Bernevig, B. Andrei; Soluyanov, Alexey A.

doi:10.1103/physrevb.95.075146

Title: Z2Pack: Numerical implementation of hybrid Wannier centers for identifying topological materials

Journal Article · Thu Feb 23 00:00:00 EST 2017 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.95.075146· OSTI ID:1535852

Gresch, Dominik ^[1]; Autès, Gabriel ^[2]; Yazyev, Oleg V. ^[2]; Troyer, Matthias ^[1]; Vanderbilt, David ^[3]; Bernevig, B. Andrei ^[4]; Soluyanov, Alexey A. ^[5]

Eidgenoessische Technische Hochschule (ETH), Zurich (Switzerland)
Ecole Polytechnique Federale Lausanne (Switzerland)
Rutgers Univ., Piscataway, NJ (United States)
Princeton Univ., NJ (United States)
Eidgenoessische Technische Hochschule (ETH), Zurich (Switzerland); St. Petersburg State Univ. (Russia)

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. Here, 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, $$\mathbb{Z}$$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.

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Research Organization:: Princeton Univ., NJ (United States)

Sponsoring Organization:: USDOE Office of Science (SC); Swiss National Science Foundation (SNSF); European Research Council (ERC); National Science Foundation (NSF); Packard Foundation; Schmidt Fund for Innovative Research

Grant/Contract Number:: SC0016239; 306504; DMR-1408838; NOA-AWD1004957; ONR-N00014-14-1-0330; ARO MURI W911NF-12-1-0461; NSF-MRSEC DMR-1420541

OSTI ID:: 1535852

Journal Information:: Physical Review. B, Vol. 95, Issue 7; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 235 works

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