WloopPHI: A tool for ab initio characterization of Weyl semimetals

نویسندگان

چکیده

WloopPHI is a Python code that expands the features of WIEN2k, full-potential all-electron density functional theory package, by characterization Weyl semimetals. It enables calculation chirality (or “monopole charge”) associated with nodes and nodal lines. The theoretical methodology for based on an extended Wilson loop method Berry phase approach. We validate using TaAs, which well-characterized semimetal, both theoretically experimentally. Afterwards, we applied to YRh6Ge4 found two sets points (ca. 0.2 eV below Fermi energy) together topological line (protected mirror symmetry) crossing energy mapped their chiralities.

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ژورنال

عنوان ژورنال: Computer Physics Communications

سال: 2022

ISSN: ['1879-2944', '0010-4655']

DOI: https://doi.org/10.1016/j.cpc.2021.108147