Software implementation for calculating Chern and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.svg"><mml:msub><mml:mrow><mml:mi mathvariant="double-struck">Z</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:math> topological invariants of crystalline solids with WIEN2k all-electron density functional package

نویسندگان

چکیده

We present two modules that expand functionalities of the all-electron full-potential density functional theory package WIEN2k for computation Chern and $Z_2$ topological invariants. Characterization properties relies on methods: computing an evolution hybrid Wannier charge centers insulators (construction maximally localized functions is not needed) Berry phase a multitude Wilson loops discretize 2D Brillouin zone as well mapping curvature. The implementation validated by testing well-known materials feature topologically non-trivial electronic states.

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ژورنال

عنوان ژورنال: Computer Physics Communications

سال: 2023

ISSN: ['1879-2944', '0010-4655']

DOI: https://doi.org/10.1016/j.cpc.2023.108864