Comparative study of phonon-limited carrier transport in the Weyl semimetal TaAs family

This repository provides the complete computational data supporting a first-principles study of phonon-limited electrical transport in the TaAs family of Weyl semimetals (TaAs, TaP, NbAs, and NbP). It includes DFT band structure and DOS, EPW inputs and outputs for electron-phonon coupling calculations, and temperature-dependent electrical conductivity data obtained from the ab initio Boltzmann transport equation. These data reproduce the figures and analyses presented in the manuscript and support the conclusions on intrinsic phonon-limited transport in the TaAs family.

本数据集存储库提供了完整的计算数据，用于支撑针对TaAs族外尔半金属（Weyl semimetals，包含TaAs、TaP、NbAs及NbP）的声子限制电输运第一性原理研究。数据集涵盖密度泛函理论（Density Functional Theory，DFT）能带结构与态密度（Density of States，DOS）、用于电子-声子耦合计算的EPW程序输入与输出文件，以及通过从头算玻尔兹曼输运方程得到的温度依赖电导率数据。本数据集可复现论文手稿中呈现的全部图表与分析结果，并支撑关于TaAs族材料本征声子限制输运的相关结论。