Effects of Spin-Orbit Coupling and Thermal Expansion on the Phonon-limited Resistivity of Pb from First Principles

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-...

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Bibliographic Details
Published in:arXiv.org 2024-10
Main Authors: Goudreault, Félix Antoine, Poncé, Samuel, Giustino, Feliciano, Côté, Michel
Format: Article
Language:English
Subjects:
Bolted joints
Boltzmann transport equation
Bulk density
Bulk modulus
Density functional theory
Electrical resistivity
First principles
High temperature
Orbit calculation
Phonons
Spin-orbit interactions
Temperature dependence
Thermal expansion
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Summary: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.
ISSN:2331-8422