Effects of Fe substitution on the electronic, transport, and magnetic properties of ZnGa$_2$O$_4$: A systematic ab-initio study

TL;DR

This study uses density functional theory to investigate how Fe doping at different sites in ZnGa$_2$O$_4$ affects its electronic, magnetic, and transport properties, highlighting the importance of exchange-correlation potential choices.

Contribution

It provides a systematic ab-initio analysis of Fe substitution effects on ZnGa$_2$O$_4$, emphasizing the impact of computational approximations on predicted properties.

Findings

Differences in electronic and magnetic behavior depending on Fe site and exchange-correlation potential.

Identification of potential magnetic semiconductor applications for Fe-doped ZnGa$_2$O$_4$.

Variation in transport properties with different doping configurations.

Abstract

We present a density functional study of Fe doped into the tetrahedral and octahedral cation sites of the wide band gap spinel ZnGa$_2$O$_4$. We calculate the electronic structure for different substitutions and discuss the magnetic and transport properties for each case considering different approximations for the exchange-correlation potential. We show that for certain doped cases, significant differences in the predicted behavior are obtained depending on the exchange correlation potential adopted. Possible applications of the doped systems as magnetic semiconductors are outlined.