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.
| Original language | English |
|---|---|
| Article number | 103805 |
| Number of pages | 15 |
| Journal | PHYSICAL REVIEW MATERIALS |
| Volume | 2 |
| Issue number | 10 |
| DOIs | |
| State | Published - 30 Oct 2018 |
| Externally published | Yes |
ID: 35742395