WloopPHI: A tool for ab initio characterization of Weyl semimetals

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