First-principles calculations on magnetism of transition metal doped zinc oxide

Abstract We calculated the electronic structure and magnetism of 3d or 4d transition metal-doped ZnO (TM0.25Zn0.75O: TM=Ti, Cr, Mn, Fe, Co, Ni, Ru, Pd, and Ag), using the full potential linearized augmented plane method based on general gradient approximation for exchange–correlation potential. The magnetic moments of Ti, Cr, Mn, Fe, Co, Ni, Ru, Pd, and Ag in the systems were calculated to be 1.24, 3.78, 4.93, 4.24, 3.00, 2.00, 0.74, 1.00, and 0.00 μB, respectively. The calculated magnetic moment of Ti is not negligible in marked contrast to the previously calculated zero magnetic moment with Korringa–Kohn–Rostoker. The magnetic moment of a type of oxygen is sizable (up to 0.18 μB).