Header

UZH-Logo

Maintenance Infos

Automated construction of symmetrized Wannier-like tight-binding models from ab initio calculations


Gresch, Dominik; Wu, QuanSheng; Winkler, Georg W; Häuselmann, Rico; Troyer, Matthias; Soluyanov, Alexey A (2018). Automated construction of symmetrized Wannier-like tight-binding models from ab initio calculations. Physical Review & Research International, 2(10):103805.

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.

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.

Statistics

Citations

Dimensions.ai Metrics
4 citations in Web of Science®
4 citations in Scopus®
Google Scholar™

Altmetrics

Downloads

113 downloads since deposited on 20 Dec 2018
101 downloads since 12 months
Detailed statistics

Additional indexing

Item Type:Journal Article, not_refereed, original work
Communities & Collections:07 Faculty of Science > Physics Institute
Dewey Decimal Classification:530 Physics
Language:English
Date:30 October 2018
Deposited On:20 Dec 2018 12:18
Last Modified:24 Sep 2019 23:58
Publisher:SCIENCEDOMAIN International
ISSN:2231-1815
OA Status:Green
Free access at:Publisher DOI. An embargo period may apply.
Publisher DOI:https://doi.org/10.1103/physrevmaterials.2.103805

Download

Green Open Access

Download PDF  'Automated construction of symmetrized Wannier-like tight-binding models from ab initio calculations'.
Preview
Content: Published Version
Filetype: PDF
Size: 1MB
View at publisher
Licence: Creative Commons: Attribution 3.0 Unported (CC BY 3.0)