Title:	X-ray absorption spectra from many-body perturbation theory including temperature effects
DNr:	LiU-2017-00089-10
Project Type:	LiU Compute
Principal Investigator:	Weine Olovsson <weine.olovsson@liu.se>
Affiliation:	Linköpings universitet
Duration:	2017-05-01 – 2022-05-01
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).