Zhe Liu¹, Shashi Mishra¹, Jae-Mo Lihm^2,3, Samuel Poncé^2,3, Elena Margine^1*

1 Department of Physics, Applied Physics and Astronomy, Binghamton University-SUNY, Binghamton, New York 13902, USA

2 European Theoretical Spectroscopy Facility and Institute of Condensed Matter and Nanosciences (IMCN), Universitè catholique de Louvain (UCLouvain), Belgium

3 WEL Research Institute, avenue Pasteur 6, 1300 Wavre, Belgium

* Corresponding authors emails: rmargine@binghamton.edu

DOI10.24435/materialscloud:3m-y5 [version v1]

Publication date: May 05, 2025

How to cite this record

Zhe Liu, Shashi Mishra, Jae-Mo Lihm, Samuel Poncé, Elena Margine, Phonon-limited carrier transport in the Weyl semimetal TaAs, Materials Cloud Archive 2025.69 (2025), https://doi.org/10.24435/materialscloud:3m-y5

Description

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.

Materials Cloud sections using this data

Files

File name	Size	Description
README.md MD5md5:80a48228bf305e953dacd187818f037f	1.2 KiB	Details of the files.
pseudopotentials.tar MD5md5:1aff0ae29f91c31c92c38a845d6c2e99	712.5 KiB	Pseudopotentials for the calculations
code.tar MD5md5:ac290156aaa977b351d180ac03b9e90b	3.4 MiB	Source code of the modified EPW
calculations.tar MD5md5:cf5045b2210655181b0432341651dcb5	160.0 KiB	The files and scripts for the calculations
figures.tar MD5md5:6641353e2678f06b6c586321d4299a47	15.0 MiB	The data and scripts for generating the Figures in the paper.

License

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External references

Keywords

electron-phonon coupling Weyl semimetals first principles transport