Software implementation for calculating the Chern and $Z_2$ topological invariants with WIEN2k all-electron density functional package
Computational Physics
2023-08-28 v2
Abstract
We present two modules that expand functionalities of the all-electron full-potential density functional theory package WIEN2k for computation of the Chern and topological invariants. Characterization of topological properties relies on two methods: computing an evolution of hybrid Wannier charge centers for topological insulators (construction of maximally localized Wannier functions is not needed) and computing the Berry phase for a multitude of Wilson loops that discretize a 2D Brillouin zone for Chern insulators as well as for mapping the Berry curvature. The implementation is validated by testing on well-known materials that feature topologically non-trivial electronic states.
Keywords
Cite
@article{arxiv.2303.16306,
title = {Software implementation for calculating the Chern and $Z_2$ topological invariants with WIEN2k all-electron density functional package},
author = {Andres F. Gomez-Bastidas and Oleg Rubel},
journal= {arXiv preprint arXiv:2303.16306},
year = {2023}
}
Comments
13 pages, 5 figures