SKM 2023 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 61: Focus Session: Frontiers of Electronic-Structure Theory V (joint session O/HL)

O 61.6: Vortrag

Mittwoch, 29. März 2023, 16:45–17:00, TRE Ma

Electron-Phonon Interactions from DFPT within an All-Electron Framework — •Sebastian Tillack, Pasquale Pavone, and Claudia Draxl — Humboldt-Universität zu Berlin and IRIS Adlershof, 12489 Berlin, Germany

The interplay between electrons and the motions of nuclei in solids, described in terms of phonons, play a crucial role in the modeling of functional materials, particularly for understanding temperature dependent effects. We present an implementation of density-functional perturbation theory (DFPT) within a full-potential all-electron framework as implemented in the code exciting [1]. Our implementation allows one to compute phonons as well as the linear response to external electric fields. We use DFPT calculations to study lattice vibrations and electron-phonon interactions (EPIs) by means of many-body perturbation theory in β-Ga2O3. The electron self-energy contribution is computed as a function of temperature from which various properties such as quasi-particle energies, electron linewidths, and spectral functions are derived. We further incorporate many-body electron-electron interactions described by the GW method. Beyond that, our work creates the foundation for a fully ab initio study of the effect of EPIs on optical excitations.

[1] A. Gulans, et al. J. Phys.: Condens. Matter 26, 363202 (2014).