Effects of Spin-Orbit Coupling and Thermal Expansion on the Phonon-limited Resistivity of Pb from First Principles
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arXiv
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| Autori principali: | , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2024
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| _version_ | 1866916650143449088 |
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| author | Goudreault, Félix Antoine Poncé, Samuel Giustino, Feliciano Côté, Michel |
| author_facet | Goudreault, Félix Antoine Poncé, Samuel Giustino, Feliciano Côté, Michel |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2410_20157 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Effects of Spin-Orbit Coupling and Thermal Expansion on the Phonon-limited Resistivity of Pb from First Principles Goudreault, Félix Antoine Poncé, Samuel Giustino, Feliciano Côté, Michel Materials Science 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. |
| title | Effects of Spin-Orbit Coupling and Thermal Expansion on the Phonon-limited Resistivity of Pb from First Principles |
| topic | Materials Science |
| url | https://arxiv.org/abs/2410.20157 |