X-ray absorption spectra from many-body perturbation theory including temperature effects
Title: X-ray absorption spectra from many-body perturbation theory including temperature effects
SNIC Project: LiU-2017-00089-10
Project Type: LiU Compute
Principal Investigator: Weine Olovsson <weolo@ifm.liu.se>
Affiliation: Linköpings universitet
Duration: 2017-05-01 – 2021-05-01
Classification: 10304
Keywords:

Abstract

By using many-body perturbation theory in the form of the Bethe-Salpeter equation (BSE) it is possible to include excitonic effects when computing the X-ray absorption near-edge structure (XANES) spectra. This project will concern the inclusion of vibrational effects due to temperature into the BSE-scheme by considering distortions of phonon modes at the Gamma point in the Brillouin zone, or by structures obtained through molecular dynamics. A study will be made for materials where excitonic and vibrational effects are expected to be of importance, including graphene (sigma peak area) and Li-halides (pre-edge structures).