DFT calculations of magnetic anisotropy energy for GeMnTe ferromagnetic semiconductor

TL;DR

This paper uses DFT calculations to analyze magnetic anisotropy energy in GeMnTe ferromagnetic semiconductors, focusing on the effects of hole concentration and local environment, aligning with experimental findings.

Contribution

It provides a detailed microscopic analysis of magnetic anisotropy mechanisms in GeMnTe using relativistic DFT calculations, highlighting the roles of spin-orbit coupling and electron density changes.

Findings

Magnetic anisotropy energy depends on hole concentration.

Perpendicular magnetic anisotropy observed in GeMnTe thin layers.

Spin-orbit coupling significantly influences magnetic anisotropy.

Abstract

Density functional theory (DFT) calculations of the energy of magnetic anisotropy for diluted ferromagnetic semiconductor GeMnTe were performed using using OpenMX package with fully relativistic pseudopotentials. The influence of hole concentration and magnetic ion neighborhood on magnetic anisotropy energy is presented. Analysis of microscopic mechanism of magnetic anisotropy is provided, in particular the role of spin-orbit coupling, spin polarization and spatial changes of electron density are discussed. The calculations are in accordance with the experimental observation of perpendicular magnetic anisotropy in rhombohedral GeMnTe (111) thin layers.