Effects of Fe substitution on the electronic, transport, and magnetic properties of Zn Ga2 O4: A systematic ab initio study

Abstract

We present a density functional study of Fe doped into the tetrahedral and octahedral cation sites of the wide-band-gap spinel Zn Ga2 O4. 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. © 2006 The American Physical Society.