Phonon-limited carrier transport in the Weyl semimetal TaAs

Topological Weyl semimetals represent a novel class of quantum materials that exhibit remarkable properties arising from their unique electronic structure. In this work, we employ state-of-the-art ab initio methods to investigate the role of the electron-phonon interactions on the charge transport properties of TaAs. Our calculations of the temperature-dependent electrical conductivity with the iterative Boltzmann transport equation show excellent agreement with experimental measurements above 100 K. Extending the analysis to doped systems, we demonstrate that even small shifts in the Fermi level can lead to substantial changes in conductivity, driven by the complex topology of the Fermi surface. In particular, modifications in Fermi surface nesting emerge as a key factor influencing scattering processes and carrier lifetimes. These findings offer critical insights into the microscopic mechanisms that govern transport in TaAs and highlight the sensitivity of Weyl semimetals to doping and carrier dynamics.
This record includes (i) the code and input files used for the calculations, and (ii) the data and plotting scripts used to generate the figures in the paper.