Core-level spectroscopy from first principles calculations
Title: Core-level spectroscopy from first principles calculations
SNIC Project: LiU-compute-2022-10
Project Type: LiU Compute
Principal Investigator: Weine Olovsson <weine.olovsson@liu.se>
Affiliation: Linköpings universitet
Duration: 2022-05-01 – 2023-05-01
Classification: 10304
Keywords:

Abstract

This project will utilize first principles calculations for core-level spectroscopy. This includes Core-Level binding energy Shifts (CLS) obtained from X-ray Photoelectron Spectroscopy (XPS) as well as X-ray Absorption Spectroscopy (XAS) and Resonant Inelastic X-ray Scattering (RIXS). The methodology consists of Density Functional Theory (DFT) calculations and Many-Body Perturbation Theory (MBPT) in the form of the Bethe-Salpeter equation (BSE) for including excitonic effects in the XAS and RIXS spectra. Studies will be made for comparison between experiment and theory in collaboration with experimentalists at LiU and elsewhere. This include different phases of boron nitrides, MgO, magnesite, sodium halides and other systems.