Electronic and magnetic structures of V-doped zinc blende Zn _{1− x} V _x N _y O _{1− y} and Zn _{1− x} V _x P _y O _{1− y}

Abstract

Electronic and magnetic structures of zinc blende ZnO doped with V impurities are studied by first-principles calculations based on the Korringa—Kohn—Rostoker (KKR) method combined with the coherent potential approximation (CPA). Calculations for the substitution of O by N or P are performed and the magnetic moment is found to be sensitive to the N or P content. Furthermore, the system exhibits a half-metallic band structure accompanied by the broadening of vanadium bands. The mechanism responsible for ferromagnetism is also discussed and the stability of the ferromagnetic state compared with that of the paramagnetic state is systematically investigated by calculating the total energy difference between them by using supercell method.