Study of Cu-doping effects on magnetic properties of Fe-doped ZnO by first principle calculations

摘要

Using ab initio calculations on Zn0.975-xFe0.025CuxO (x = 0, 0-01, 0.02, 0.05), we study the variations of magnetic moments vs Cu concentration. The electronic structure is calculated by using the Korringa-Kohn Rostoker (KKR) method combined with coherent potential approximation (CPA). We show that the total magnetic moment and magnetic moment of Fe increase on increasing Cu content. From the density of state (DOS) analysis, we show that Cu-induced impurity bands can assure, by two mechanisms, the enhancement of Fe magnetic moment in Zn0.975-xFe0.025CuxO.