Dresden 2017 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 46: Electronic Structure of Surfaces: Spectroscopy, Surface States

O 46.22: Poster

Dienstag, 21. März 2017, 18:30–20:30, P1A

DFT calculations of energy dependent XPS valance band spectra — •Mahdiyar Bagheri and Peter Blaha — Institute of Materials Chemistry,Technical University Vienna, Vienna, Austria

In the past few years it became regularly possible to measure valance band X-ray photoelectron spectra (XPS) using variable excitation energies. In order to explain the observed variations in intensity with respect to the excitation energy, we performed XPS calculations using the WIEN2k code. The new module computes the XPS spectra using a combination of partial density of states times excitation-energy-dependent atomic cross-sections, and considers as additional correction the fraction of the corresponding orbital contained inside the atomic spheres. The resulting XPS spectra are compared with experimental data for SiO2, PbO2 and NiO at different excitation energies.