Role of the presence of transition-metal atoms at the antisites in CrAs, CrSe and VAs zinc-blende compounds

TL;DR

This paper investigates how transition-metal atoms at antisite defects influence the half-metallic ferrimagnetism in zinc-blende CrAs, CrSe, and VAs compounds, revealing that certain antisites preserve desirable magnetic properties for spintronics.

Contribution

It extends previous work by analyzing the effects of different transition-metal antisites on the electronic and magnetic properties of these compounds.

Findings

Cr antisites induce half-metallic ferrimagnetism in CrAs and related compounds.

Mn antisites maintain half-metallicity in Cr-based compounds.

Cr and Mn antisites preserve half-metallicity in VAs, unlike V antisites.

Abstract

In a recent publication [Galanakis I et al 2006 \PR B \textbf{74} 140408(R)] we have shown that in the case of CrAs and related transition-metal chalcogenides and pnictides, crystallizing in the zinc-blende structure, the excess of the transition-metal atoms leads to half-metallic ferrimagnetism. The latter property is crucial for spintronic applications with respect to ferromagnets due to the lower stray fields created by these materials. We extend this study to cover the case where the transition-metal atoms sitting at antisites are not identical to the ones in the perfect sites. In Cr-based compounds, the creation of Mn antisites keeps the half-metallic ferrimagnetic character produced also by the Cr antisites. In the case of VAs, Cr and Mn antisites keep the half-metallic character of VAs (contrary to V antisites) due to the larger exchange-splitting exhibited by these atoms.