An ab initio study of 3s core-level x-ray photoemission spectra in transition metals

TL;DR

This study develops an inf3 method to calculate 3s and 4s core-level XPS spectra in transition metals, accurately reproducing experimental spectral features and revealing spin-dependent differences.

Contribution

The paper introduces a new inf3 approach for simulating core-level XPS spectra in transition metals, capturing spectral shapes and spin effects.

Findings

Spectra match experimental observations well.

Majority and minority spin channels show distinct satellite features.

Nonmagnetic metals also exhibit satellite or shoulder intensities.

Abstract

We calculate the $3s$- and $4s$-core-level x-ray photoemission spectroscopy (XPS) spectra in the ferromagnetic and nonmagnetic transition metals by developing an \emph{ab initio} method. We obtain the spectra exhibiting the characteristic shapes as a function of binding energy in good agreement with experimental observations. The spectral shapes are strikingly different between the majority spin channel and the minority spin channel for ferromagnetic metals Ni, Co, and Fe, that is, large intensities appear in the higher binding energy side of the main peak (satellite) in the majority spin channel. Such satellite or shoulder intensities are also obtained for nonmagnetic metals V and Ru. These behaviors are elucidated in terms of the change of the one-electron states induced by the core-hole potential.