Ab initio Disordered Local Moment Approach for a Doped Rare-Earth Magnet

TL;DR

This paper presents a computational approach combining ab initio methods and disordered local moments to explore doping effects on coercivity in rare-earth magnets, specifically YCo$_5$, highlighting potential for high-temperature magnetic enhancement.

Contribution

It introduces a novel ab initio disordered local moment framework to study doping effects on coercivity in rare-earth magnets, focusing on high-temperature behavior.

Findings

Doping can enhance coercivity at high temperatures.

Alkaline-earth dopants are promising candidates.

The method effectively captures electronic structure changes.

Abstract

Following the finite-temperature ab initio calculation framework based on the relativistic disordered local moments, we computationally demonstrate the possibility of doping-enhanced coercivity at high-temperatures, taking YCo$_5$ as a working material in order to extract the $3d$-electron part of the electronic structure of the rare-earth permanent magnets. Alkaline-earth dopants are shown to be the candidates to realize the proposed phenomenon.