English

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 Z2Z_2 topological invariants. Characterization of topological properties relies on two methods: computing an evolution of hybrid Wannier charge centers for Z2Z_2 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