Electronic structures and ferromagnetism in transition metals codoped ZnO

TL;DR

This study explores the electronic and magnetic properties of codoped ZnO with Fe, Co, and Cu, revealing different mechanisms of ferromagnetism and identifying (Fe, Cu) codoped ZnO as a promising ferromagnetic semiconductor.

Contribution

It provides a comparative analysis of ferromagnetism origins in (Fe, Co) and (Fe, Cu) codoped ZnO, highlighting the potential of (Fe, Cu) for spintronic applications.

Findings

(Fe, Cu) codoped ZnO exhibits ferromagnetism via double exchange.

(Fe, Co) codoped ZnO does not form ferromagnetic clusters.

(Fe, Cu) codoped ZnO is nearly half-metallic.

Abstract

We have investigated electronic structures and magnetic properties of potential ZnO based diluted magnetic semiconductors: (Fe, Co) and (Fe, Cu) codoped ZnO. The origins of ferromagnetism are shown to be different between two. (Fe, Co) codoped ZnO does not have a tendency of Fe-O-Co ferromagnetic cluster formation, and so the double exchange mechanism will not be effective. In contrast, (Fe, Cu) codoped ZnO has a tendency of the Fe-O-Cu ferromagnetic cluster formation with the charge transfer between Fe and Cu, which would lead to the ferromagnetism through the double-exchange mechanism. The ferromagnetic and nearly half-metallic ground state is obtained for (Fe, Cu) codoped ZnO.