Trends in Ferromagnetism in Mn doped dilute III-V alloys from a density functional perspective

TL;DR

This study uses density functional theory to analyze how Mn doping and alloying in dilute III-V materials affect ferromagnetic stability, revealing complex effects of valence band bowing and impurity scattering.

Contribution

It provides first-principles insights into the impact of alloying and lattice relaxation on ferromagnetic stability in Mn-doped dilute III-V alloys.

Findings

Valence band bowing modifies ferromagnetic stability upon alloying.

Lattice relaxation and impurity scattering can reduce ferromagnetic stability.

Codoping with group V elements can enhance ferromagnetism in some cases.

Abstract

Mn doping in dilute III-V alloys has been examined as a route to enhance ferromagnetic stability. Strong valence band bowing is expected at the dilute limit, implying a strong modification of the ferromagnetic stability upon alloying, with even an increase in some cases. Using first principle electronic structure calculations we show that while codoping with a group V anion enhances the ferromagnetic stability in some cases when the effects of relaxation of the lattice are not considered, strong impurity scattering in the relaxed structure result in a reduction of the ferromagnetic stability.