WloopPHI: A tool for ab initio characterization of Weyl semimetals Academic Article uri icon

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abstract

  • 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 Chern number (chirality or "monopole charge") associated with Weyl nodes. The theoretical methodology for the calculation of the Chern number 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 apply the method to the characterization of YRh6Ge4, where we find 12 Weyl nodes in the whole Brillouin zone (BZ) and map their chirality.

authors

  • Saini, Himanshu
  • Laurien, Magdalena
  • Blaha, Peter
  • Rubel, Oleg