Antagonistic impact of thermal expansion and phonon anharmonicity on the phonon-limited resistivity of elemental metals from first principles

DOI

<p>Understanding electrical resistivity in metals remains a central challenge in quantifying charge transport at finite temperature. Current first-principles calculations based on the Boltzmann transport equation often match experiments, yet they almost always neglect the effect of thermal expansion and phonon anharmonicity. We show that both effects exert an opposite impact on electron–phonon coupling and on electrical resistivity. Thermal expansion enhances the coupling and leads to overestimation of resistivity, whereas anharmonic effects reduce it. By explicitly incorporating both effects, we establish a more complete description of resistivity in elemental metals, demonstrated here for Pb, Nb, and Al. This archive contains all our input, output files and the data.</p>

Identifier
DOI https://doi.org/10.24435/materialscloud:v7-9t
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:74-x3
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:14gtv-gn190
Provenance
Creator Wang, Ao; Yin, Junwen; Antoine Goudreault, Félix; Côté, Michel; Hellman, Olle; Poncé, Samuel
Publisher Materials Cloud
Contributor Poncé, Samuel
Publication Year 2025
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format text/markdown; application/gzip
Discipline Materials Science and Engineering