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arXiv · 2303.16306

Software implementation for calculating the Chern and $Z_2$ topological invariants with WIEN2k all-electron density functional package

Andres F. Gomez-Bastidas·Oleg Rubel
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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 $Z_2$ topological invariants. Characterization of topological properties relies on two methods: computing an evolution of hybrid Wannier charge centers for $Z_2$ 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.

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Andres F. Gomez-Bastidas, Oleg Rubel. 2023-07-27. Software implementation for calculating the Chern and $Z_2$ topological invariants with WIEN2k all-electron density functional package. https://doi.org/10.1016/j.cpc.2023.108864

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