Z2Pack: Numerical Implementation of Hybrid Wannier Centers for Identifying Topological Materials

By Dominik Gresch, Gabriel Autès, O. Yazyev, Matthias Troyer, D. Vanderbilt, Bogdan Andrei Bernevig, Alexey A. Soluyanov. 2016

257 citations recorded by the source corpus.

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.

Subfields: Atomic and Molecular Physics, and Optics, Condensed Matter Physics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/79d18f6d0fc7d499384efcc710c61bbee84125fc

How researchers see this paper

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In Atomic and Molecular Physics, and Optics

1. Yong Xu
2. K. He
3. Q. Xue
4. Shoucheng Zhang
5. Xiao-Liang Qi
6. Y. Ando
7. Masatoshi Sato
8. Hsin Lin

In Condensed Matter Physics

1. Yong Xu
2. K. He
3. Shoucheng Zhang
4. E. Witten
5. Masatoshi Sato

In Materials Chemistry

1. Yong Xu
2. K. He
3. Q. Xue
4. Shoucheng Zhang
5. Xiao-Liang Qi
6. Y. Ando
7. Nathan Goldman
8. Masatoshi Sato

Citations in the corpus

• Superconductivity in few-layer stanene (2017, methodology): “The calculation, performed by the Z2pack code [42], gives Z2 = 1, showing that the system is a 2D topological insulator.”