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

TL;DR

This paper introduces a symmetrization step and automated workflows for constructing Wannier-like tight-binding models from first-principles calculations, improving symmetry adherence and efficiency for large material classes.

Contribution

It extends existing Wannier model methods by adding symmetry-preserving post-processing and automation, enabling large-scale studies of related materials.

Findings

Successfully applied to strained III-V semiconductors

Produced models respecting crystal symmetries

Facilitated study of topological phase transitions

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.