Tunable dimensional crossover and magnetocrystalline anisotropy in Fe$_2$P-based alloys

TL;DR

This study uses electronic structure calculations to explore how alloying and electron doping can tune the magnetic properties, including Curie temperature and magnetocrystalline anisotropy, of Fe₂P-based alloys for potential applications.

Contribution

It reveals the mechanisms behind magnetic property tuning in Fe₂P alloys, highlighting the effects of alloying and electron doping on Curie temperature and anisotropy.

Findings

Alloying with Co, Ni, Si, B enhances Curie temperature.

Electron doping maximizes magnetocrystalline anisotropy.

Interlayer coupling is sensitive to band filling and structural distortions.

Abstract

Electronic structure calculations are used to examine the magnetic properties of Fe$_2$P-based alloys and the mechanisms through which the Curie temperature and magnetocrystalline anisotropy can be optimized for specific applications. It is found that at elevated temperatures the magnetic interaction in pure Fe$_2$P develops a pronounced two-dimensional character due to the suppression of the magnetization in one of the sublattices, but the interlayer coupling is very sensitive to band filling and structural distortions. This feature suggests a natural explanation of the observed sharp enhancement of the Curie temperature by alloying with multiple elements, such as Co, Ni, Si, and B. The magnetocrystalline anisotropy is also tunable by electron doping, reaching a maximum near the electron count of pure Fe$_2$P. These findings enable the optimization of the alloy content, suggesting co-alloying of Fe$_2$P with Co (or Ni) and Si as a strategy for maximizing the magnetocrystalline anisotropy at and above room temperature.