An ab-initio calculation of the core-level x-ray photoemission spectra -Fe 3s- and 1s-core levels-

TL;DR

This paper presents an ab-initio method for calculating core-level XPS spectra, successfully applied to ferromagnetic iron's spin-resolved 3s-core levels, matching experimental results without adjustable parameters.

Contribution

The authors develop a novel ab-initio approach to compute core-level XPS spectra, accounting for core-hole effects and spin-resolved features in ferromagnetic materials.

Findings

Accurately reproduces experimental spin-resolved 3s-core XPS spectra of iron.

Shows spectral differences between spin channels due to screening effects.

Provides insight into core-hole screening mechanisms in ferromagnetic metals.

Abstract

We develop a method of the ab-initio calculation for the core-level x-ray photoemission spectroscopy (XPS). By calculating one-electron states in the presence of core-hole potential, excited states are constructed by distributing electrons on these one-electron states. The overlap integrals between the excited states and the ground state are evaluated by using the wavefunctions with and without the core-hole potential, and finally the XPS spectra are obtained. Implementing the procedure, we obtain the spin-resolved 3s-core XPS spectra in ferromagnetic iron without any adjustable parameters, in good agreement with the experiment. The spectral shapes are quite different for different spin channels. We explain the behavior in terms of the difference in the one-electron states screening the core-hole potential.