Density functional calculations for III-V diluted ferromagnetic semiconductors: A Review

TL;DR

This review discusses how density functional theory advances understanding, prediction, and modeling of magnetic properties in transition metal doped III-V semiconductors, which are promising for spintronic applications.

Contribution

It summarizes recent progress in applying density functional theory to study the physics, defects, and new materials of diluted magnetic semiconductors.

Findings

DFT effectively studies local doping effects on magnetism

DFT predicts properties of novel magnetic semiconductors

Recent numerical advances enable large-scale system analysis

Abstract

In this paper we review the latest achievements of density functional theory in understanding the physics of diluted magnetic semiconductors. We focus on transition metal doped III-V semiconductors, which show spontaneous ferromagnetic order at relatively high temperature and good structural compatibility with existing III-V devices. We show that density functional theory is a very powerful tool for i) studying the effects of local doping defects and disorder on the magnetic properties of these materials, ii) predicting properties of new materials and iii) providing parameters, often not accessible from experiments, for use in model Hamiltonian calculations. Such studies are facilitated by recent advances in numerical implementations of density functional theory, which make the study of systems with a very large number of atoms possible.