4 papers · 1 filter
Elastic Constants and Bending Rigidities from Long-Wavelength Perturbation Expansions
Changpeng Lin, Samuel Poncé, Francesco Macheda +2
Mechanical and elastic properties of materials are among the most fundamental quantities for many engineering and industrial applications. Here, we present a formulation that is ef…
Nonperturbative self-consistent electron-phonon spectral functions and transport
Jae-Mo Lihm, Samuel Poncé
Electron-phonon coupling often dominates the electron spectral functions and carrier transport properties. However, studies of this effect in real materials have largely relied on…
Verification and Validation of zero-point electron-phonon renormalization of the bandgap, mass enhancement, and spectral functions
Samuel Poncé, Jae-Mo Lihm, Cheol-Hwan Park
Verification and validation of methods and first-principles software are at the core of computational solid-state physics but are too rarely addressed. We compare four first-princi…
Effects of Spin-Orbit Coupling and Thermal Expansion on the Phonon-limited Resistivity of Pb from First Principles
Félix Antoine Goudreault, Samuel Poncé, Feliciano Giustino +1
Using density functional theory calculations with spin-orbit coupling (SOC), we report on the temperature-dependent thermodynamical properties of Pb: electrical resistivity, therma…