Effects of spin-orbit coupling and thermal expansion on the phonon-limited resistivity of Pb from first principles
(2025) Physical Review B — Vol. 112, n° 24, p. 245160 (2025)
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- Authors
Goudreault, Félix Antoine 
Giustino, Feliciano Côté, Michel
- Abstract
- Using density functional theory calculations with spin-orbit coupling (SOC), we report on the temperature-dependent thermodynamic 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 nonlinearity into the resistivity at high temperatures, whose magnitude depends on whether SOC is included or not. We suggest that mechanisms beyond the quasiharmonic approximation should be considered to get a better description of Pb with SOC at high temperatures.
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Citations
Goudreault, F. A., Poncé, S., Giustino, F., & Côté, M. (2025). Effects of spin-orbit coupling and thermal expansion on the phonon-limited resistivity of Pb from first principles. Physical Review B, 112(24), 245160. https://doi.org/10.1103/sx19-ktq2 (Original work published 2025)