期刊
PHYSICAL REVIEW MATERIALS
卷 2, 期 10, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevMaterials.2.103805
关键词
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资金
- Microsoft Research
- Swiss National Science Foundation through the National Competence Center in Research MARVEL
- Swiss National Science Foundation Professorship
- Swiss National Science Foundation through the National Competence Center in Research QSIT
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.
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