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

摘要

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