Ab initio investigation of impurity ferromagnetism in the Pd1-xFex alloys: concentration and position dependence

TL;DR

This study uses ab initio density functional theory to analyze how impurity concentration and position affect ferromagnetism in Pd-Fe alloys, revealing a threshold concentration for magnetization and the importance of impurity distribution.

Contribution

It provides new insights into the dependence of impurity-induced ferromagnetism on concentration and atomic position in Pd-Fe alloys using first-principles calculations.

Findings

Magnetization appears when Fe concentration exceeds 3 at.%

Maximum magnetization occurs with uniform Fe impurity distribution

Impurity position significantly influences the magnetic properties

Abstract

We present the ab initio results of the structural and magnetic properties of the Pd host matrix implanted with Fe solute atoms at various concentrations. By means of density functional theory we confirm that iron impurities are able to initialize significant magnetization of the Pd atoms, when the impurity consentation exceeds 3 at.%. Besides, we demonstrate that the imposed magnetization depends on impurity positions in the host matrix, in particular, there is a maximum of magnetization for a uniform distribution of the iron impurity.