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

Dominik Gresch, Gabriel Autès, Oleg V. Yazyev, Matthias Troyer, David Vanderbilt, B. Andrei Bernevig, and Alexey A. Soluyanov
Phys. Rev. B 95, 075146 – Published 23 February 2017
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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 k·p models, tight-binding models, and ab initio calculations. We apply the method to compute and identify Chern, Z2, 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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  • Received 28 October 2016
  • Revised 13 December 2016

DOI:https://doi.org/10.1103/PhysRevB.95.075146

©2017 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Dominik Gresch1, Gabriel Autès2,3, Oleg V. Yazyev2,3, Matthias Troyer1, David Vanderbilt4, B. Andrei Bernevig5, and Alexey A. Soluyanov1,6

  • 1Theoretical Physics and Station Q Zurich, ETH Zurich, 8093 Zurich, Switzerland
  • 2Institute of Physics, Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland
  • 3National Centre for Computational Design and Discovery of Novel Materials MARVEL, Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland
  • 4Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA
  • 5Department of Physics, Princeton University, Princeton, New Jersey 08544, USA
  • 6Department of Physics, St. Petersburg State University, St. Petersburg, 199034 Russia

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Issue

Vol. 95, Iss. 7 — 15 February 2017

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