First-principles investigation of the assumptions underlying Model-Hamiltonian approaches to ferromagnetism of 3d impurities in III-V semiconductors

TL;DR

This study uses first-principles calculations to analyze the electronic structure of transition metal impurities in III-V semiconductors, aiming to inform and improve model Hamiltonian approaches to ferromagnetism.

Contribution

It provides detailed microscopic insights into impurity states and their couplings, aiding the development of more accurate model Hamiltonians for magnetic properties.

Findings

Identified symmetry and orbital character of hole states.

Characterized coupling between holes and transition metal impurities.

Provided data to improve model Hamiltonian accuracy.

Abstract

We use first-principle calculations for transition metal impurities V, Cr, Mn, Fe, Co and Ni in GaAs as well as Cr and Mn in GaN, GaP and GaSb to identify the basic features of the electronic structure of these systems. The microscopic details of the hole state such as the symmetry and the orbital character, as well as the nature of the coupling between the hole and the transition metal impurity are determined. This could help in the construction of model Hamiltonians to obtain a description of various properties beyond what current first-principle methods are capable of.