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HL: Fachverband Halbleiterphysik

HL 31: Focus Session: Frontiers of Electronic-Structure Theory V (joint session O/HL)

HL 31.8: Talk

Wednesday, March 29, 2023, 17:15–17:30, TRE Ma

Electron-phonon interaction using a localized Gaussian basis set — •Gerrit Johannes Mann, Thorsten Deilmann, and Michael Rohlfing — Institute of Solid State Theory, University of Münster, Germany

Electron-phonon interaction is a crucial mechanism in solid state physics that is responsible for a multitude of phenomena. However, in electronic structure calculations it is usually neglected. We developed an ab-initio implementation on top of density functional theory that combines finite differences calculations with the perturbative Allen-Heine-Cardona framework in order to calculate the temperature-dependent renormalization of the electronic bandstructure due to electron-phonon interaction using a basis set of localized Gaussian orbitals.
This implementation circumvents the limiting problems of previous implementations while maintaining a good agreement with the literature. The calculated Fan-Migdal zero-point renormalization of the direct band gap of silicon amounts to about 15 meV compared to 20 meV in the literature. Also the temperature-dependence of the renormalization agrees similarly well.