2024/10/26 by Félix Antoine Goudreault, Samuel Poncé, Goudreault, Félix Antoine +5 · 3 citations
Engineering · Physics and Astronomy · #Advanced Materials Characterization Techniques #FOS: Physical sciences #Magnetic properties of thin films #Materials Science (cond-mat.mtrl-sci) #Surface and Thin Film Phenomena
paper · pdf · doi:10.48550/arxiv.2410.20157
openalex publication_date 2024/10/26 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.