Ab initio study of ZnO- and GaN-based diluted magnetic semiconductors and its magnetic properties

We study the magnetic and electronic properties of V- and Mn-doped hexagonal ZnO and cubic GaN by using the full-potential linear muffin-tin orbital method. The calculations are made at several concentrations from about 4% to 12% of dopant atoms in the 48 and 64 atoms supercell for ZnO and GaN, respectively. For Zn1-xMxO (M = V and Mn) at x = 0.083 (pair impurities), the energetically favorable magnetism is the antiferromagnetic states. For V-doped ZnO with the defect, the results show that it is strongly correlated between the energy states by the defect of Zn or O site and those by V impurity in ZnO. (c) 2005 Published by Elsevier B.V.