1. Automated construction of symmetrized Wannier-like tight-binding models from ab initio calculations
- Author
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Gresch, Dominik, Wu, QuanSheng, Winkler, Georg W, Häuselmann, Rico, Troyer, Matthias, Soluyanov, Alexey A; https://orcid.org/0000-0003-3539-1024, Gresch, Dominik, Wu, QuanSheng, Winkler, Georg W, Häuselmann, Rico, Troyer, Matthias, and Soluyanov, Alexey A; https://orcid.org/0000-0003-3539-1024
- Abstract
Wannier tight-binding models are effective models constructed from first-principles calculations. As such, they bridge a gap between the accuracy of first-principles calculations and the computational simplicity of effective models. In this work, we extend the existing methodology of creating Wannier tight-binding models from first-principles calculations by introducing the symmetrization post-processing step, which enables the production of Wannier-like models that respect the symmetries of the considered crystal. Furthermore, we implement automatic workflows, which allow for producing a large number of tight-binding models for large classes of chemically and structurally similar compounds or materials subject to external influence such as strain. As a particular illustration, these workflows are applied to strained III-V semiconductor materials. These results can be used for further study of topological phase transitions in III-V quantum wells.
- Published
- 2018