Opposite impact of thermal expansion and phonon anharmonicity on the phonon-limited resistivity of elemental metals from first principles
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| Main Authors: | , , , , , |
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| Format: | Preprint |
| Published: |
2025
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| _version_ | 1866917245055139840 |
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| author | Wang, Ao Yin, Junwen Goudreault, Félix Antoine Côté, Michel Hellman, Olle Poncé, Samuel |
| author_facet | Wang, Ao Yin, Junwen Goudreault, Félix Antoine Côté, Michel Hellman, Olle Poncé, Samuel |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2511_17478 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Opposite impact of thermal expansion and phonon anharmonicity on the phonon-limited resistivity of elemental metals from first principles Wang, Ao Yin, Junwen Goudreault, Félix Antoine Côté, Michel Hellman, Olle Poncé, Samuel Materials Science 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. |
| title | Opposite impact of thermal expansion and phonon anharmonicity on the phonon-limited resistivity of elemental metals from first principles |
| topic | Materials Science |
| url | https://arxiv.org/abs/2511.17478 |