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

Gresch, DominikWu, QuanShengWinkler, Georg W.Haeuselmann, RicoTroyer, MatthiasSoluyanov, Alexey A.2018-12-132018-12-132018-12-132018-10-3010.1103/PhysRevMaterials.2.103805https://infoscience.epfl.ch/handle/20.500.14299/152164WOS:000448757600001Wannier 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.Materials Science, MultidisciplinaryMaterials Sciencemajorana fermionselectron-gassemiconductorsparameterssystemalloystoolAutomated construction of symmetrized Wannier-like tight-binding models from ab initio calculationstext::journal::journal article::research article