Abstract
In this study, the first-principles method was applied to study the effect of doping with Fe atoms on the electronic, optical and magnetic properties of ZnAl2O4 spinel oxide. The obtained results show that the formation energy of FeAl is lower than that of FeZn and a high solubility of Fe in zinc aluminate is expected under O-rich, Zn-poor, and Al-poor conditions. Moreover, we find that the Fe doping induces both occupied and empty states in the forbidden band of this material. Consequently, the electrical and optical properties of this material may be greatly affected by the Fe doping process. We also found that the doping with Fe atoms can enhance the visible and UV absorption properties of ZnAl2O4. On the other hand, the spin-polarized GGA results show that the Antiferromagnetic state is the most stable state of Fe-doped ZnAl2O4. Moreover, our results show that long-range antiferromagnetism can be produced in Fe-doped ZnAl2O4.
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