Software implementation for calculating the Chern and $Z_2$ topological invariants with WIEN2k all-electron density functional package
| Autor: | Gomez-Bastidas, Andres F., Rubel, Oleg |
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| Rok vydání: | 2023 |
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| Zdroj: | Computer Physics Communications 292, 108864 (2023) |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1016/j.cpc.2023.108864 |
| Popis: | 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. Comment: 13 pages, 5 figures |
| Databáze: | arXiv |
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