On the large magnetic anisotropy of Fe_{2}P

TL;DR

This paper investigates the large magnetic anisotropy of Fe₂P using ab initio density-functional theory, revealing its microscopic origin and showing that strain can further enhance the magnetic anisotropy energy.

Contribution

The study provides a detailed ab initio analysis of Fe₂P's magnetic anisotropy and demonstrates how strain influences its magnetic properties.

Findings

MAE of 664 μeV/f.u. in Fe₂P matches experimental data

Microscopic origin of anisotropy explained via band structure analysis

Strain can significantly increase the magnetic anisotropy energy

Abstract

We present an investigation on the large magnetic anisotropy of Fe_{2}P, based on {\it Ab Initio} density-functional theory calculations, with a full potential linear muffin-tin orbital (FP-LMTO) basis. We obtain an uniaxial magnetic anisotropy energy (MAE) of 664 \mu eV/f.u., which is in decent agreement with experimental observations. Based on a band structure analysis the microscopical origin of the large magnetic anisotropy is explained. We also show that by straining the crystal structure, the MAE can be enhanced further.