Electronic Structure of Sm(Ni_1-xCo_x)₃Alloys - XPS and ab initio Study

Abstract

The band structure investigations for Sm(Ni1¡xCoxq3 alloys by means of X-ray photoelectron spectroscopy (XPS) and an ab initio density functional theory (DFT) calculations are presented. The aim was to determine an effect of Ni/Co substitution on the electronic structure of the alloys. Investigations have shown that the Ni/Co substitution results in a reconstruction of the valence band (VB), especially the intensity near the Fermi level decreases with Co content. An ab initio simulated XPS VB spectra agree qualitatively with experimental ones with the exception of the Sm-4f sub-spectra where the multiplet decomposition is observed. Calculations shown that variation of magnetization in Sm(Ni1¡xCoxq3 is driven mainly by the Ni/Co-3d and Sm-5d states polarization and increases linearly with rising Co content.