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Cited by 438

The DOI matches its Crossref record; 164 of the 164 references it cites were found in a registry or an index.

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

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Gresch, Dominik, Autès, Gabriel, Yazyev, Oleg V., Troyer, Matthias, Vanderbilt, David, Bernevig, B. Andrei, Soluyanov, Alexey A.·2017·Physical Review B
DOI 10.1103/physrevb.95.075146
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Abstract

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 $\mathbf{k}\ifmmode\cdot\else\textperiodcentered\fi{}\mathbf{p}$ 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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Metadata

Authors
Gresch, D., Autès, G., Yazyev, O. V., Troyer, M., Vanderbilt, D., Bernevig, B. A., & Soluyanov, A. A.
Venue
Physical Review B
Publisher
American Physical Society (APS)
Published
2017-02-23
Volume
95
Issue
7
ISSN
  • 2469-9950 (ISSN-L)
  • 2469-9969
DOI
10.1103/physrevb.95.075146
OpenAlex
W2542129052
Cited by
438
References
164
FWCI
28.19
Type
journal article
Language
en
Open access
green

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