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

Ao Wang1, Junwen Yin1,2, Félix Antoine Goudreault3, Michel Côté3, Olle Hellman4, and Samuel Poncé1,5,*

  • 1European Theoretical Spectroscopy Facility, Institute of Condensed Matter and Nanosciences, Université catholique de Louvain, Chemin des Étoiles 8, B-1348 Louvain-la-Neuve, Belgium
  • 2Scientific Computing Department, Science and Technology Facilities Council, UK Research and Innovation, Daresbury Laboratory, Keckwick Lane, Daresbury WA4 4AD, United Kingdom
  • 3Département de Physique et Institut Courtois, Université de Montréal, C.P. 6128, Succursale Centre-Ville, Montréal, Québec, Canada H3C 3J7
  • 4Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovoth 76100, Israel
  • 5WEL Research Institute, Avenue Pasteur 6, B-1300 Wavre, Belgium

  • *Contact author: samuel.ponce@uclouvain.be

Phys. Rev. B 113, L060302 – Published 25 February, 2026

DOI: https://doi.org/10.1103/yk57-bt6t

Abstract

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.

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