论文标题
Wloopphi：从头开始表征Weyl Semimetals的工具
WloopPHI: A tool for ab initio characterization of Weyl semimetals
论文作者
论文摘要
Wloopphi是一种Python代码，它通过表征Weyl Smimimetals的特征来扩展Wien2k的特征，Wien2k是全电力的全电子密度功能理论包。它可以计算与Weyl节点和淋巴结线相关的手性（或“单极电荷”）。手学计算的理论方法基于扩展的威尔逊环路方法和浆果相的方法。我们使用TAAS验证代码，TAA是一种特征良好的Weyl半学，无论是在理论上还是实验上。之后，我们将该方法应用于yrh $ _6 $ ge $ _4 $的表征，并找到了两组Weyl点（Ca. 0.2 ev，低于费米能的能量），以及跨拓扑淋巴结线（受镜像对称性）穿过Fermi Energy并绘制了他们的狂欢。
WloopPHI is a Python code that expands the features of WIEN2k, a full-potential all-electron density functional theory package, by the characterization of Weyl semimetals. It enables the calculation of the chirality (or "monopole charge") associated with Weyl nodes and nodal lines. The theoretical methodology for the calculation of the chirality is based on an extended Wilson loop method and a Berry phase approach. We validate the code using TaAs, which is a well-characterized Weyl semimetal, both theoretically and experimentally. Afterwards, we applied the method to the characterization of YRh$_6$Ge$_4$ 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.
