Effect of 3d Transition Metal Doping (Mn, Fe, Co, Ni) on the Electronic and Magnetic Properties of Pd Alloys at Low Impurity Concentrations: An Ab initio Study

TL;DR

This study uses ab initio calculations to analyze how doping Pd alloys with Mn, Fe, Co, and Ni affects their electronic and magnetic properties at low impurity levels, providing insights into low-impurity ferromagnetism.

Contribution

It offers a comprehensive first-principles analysis of magnetic and electronic behaviors of Pd alloys doped with transition metals across various concentrations.

Findings

Identified critical impurity concentrations for ferromagnetism.

Analyzed electronic structure and magnetic cluster formation.

Compared effects of different transition metal dopants.

Abstract

The nature of low-impurity ferromagnetism remains a challenging problem in the solid-state community. Despite initial experiments dating back to the mid-20th century, a comprehensive theoretical explanation and reliable ab initio evaluations have remained elusive. The present research aims to bridge this gap by refining first-principle calculations by elucidating the magnetic and electronic behavior of Pd1-xMx alloys (where M = Mn, Fe, Co, Ni). Our study includes calculations of magnetic properties throughout the range of impurity concentrations, from 1 to 100 atomic percent (at.%), where we estimate critical concentrations and perform a comparative analysis for the listed alloys. Furthermore, electronic structure was analyzed, including the calculations of atomic, spin, and orbital-resolved states density, and exploration of the spatial formation of magnetic clusters containing ferromagnetic impurities across all concentration ranges.