Félix Antoine Goudreault^1*, Samuel Poncé^2,3*, Feliciano Giustino^4,5*, Michel Côté^1*

1 Département de Physique et Institut Courtois, Université de Montréal, C. P. 6128, Succursale Centre-Ville, Montréal, Québec, H3C 3J7, Canada

2 European Theoretical Spectroscopy Facility, Institute of Condensed Matter and Nanosciences (IMCN), Université catholique de Louvain (UCLouvain), 1348 Louvain-la-Neuve, Belgium

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

4 Oden Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712, USA

5 Department of Physics, The University of Texas at Austin, Austin, Texas 78712, USA

* Corresponding authors emails: felix.antoine.goudreault@umontreal.ca, samuel.ponce@uclouvain.be, fgiustino@oden.utexas.edu, michel.cote@umontreal.ca

DOI10.24435/materialscloud:1j-86 [version v1]

Publication date: Mar 20, 2025

How to cite this record

Félix Antoine Goudreault, Samuel Poncé, Feliciano Giustino, Michel Côté, Effects of spin-orbit coupling and thermal expansion on the phonon-limited resistivity of Pb from first principles, Materials Cloud Archive 2025.46 (2025), https://doi.org/10.24435/materialscloud:1j-86

Description

Using density functional theory calculations with spin-orbit coupling (SOC), we report on the temperature-dependent thermodynamical properties of Pb: electrical resistivity, thermal expansion (TE), heat capacity, bulk modulus and its pressure derivative. For the former, we employed the state-of-the-art ab initio Boltzmann Transport Equation formalism, and we calculated the effect of TE. In accordance with previous work, we show that SOC improves the description of the phonon dispersion and the resistivity. We argue that this is caused by a joint mutual effect of an increase in the electronic nesting and an increase in the electron-phonon coupling. Interestingly, including TE incorporates non-linearity into the resistivity at high temperatures, whose magnitude depends on whether SOC is included or not. We suggest that mechanisms beyond the quasi-harmonic approximation should be considered to get a better description of Pb with SOC at high temperatures.

Materials Cloud sections using this data

Files

File name	Size	Description
pb.tar.gz MD5md5:96435fc355f714d91c3d2e7120ec166d	7.8 MiB	Tarball of the input and log files. A readme is included within.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

Quantum ESPRESSO first principles density-functional theory phonons electron-phonon coupling electronic structure transport ab initio