Magnetic properties and electronic structure of transition metal adsorbed polar-ZnO surfaces: Ab initio calculations

Abstract

The magnetic and electronic properties of the polar-ZnO surface system with adsorbed manganese and cobalt were investigated using the ab initio projector-augmented-wave method. It is found that the Mn and Co adsorbed polar-ZnO surfaces show stable ferromagnetism. The O-terminated ZnO:Mn surface system is predicted to have a half-metallic property with a wide spin band gap and stable ferromagnetism of 4.98 mu(B) magnetic moment, which is a desirable property for application to spintronic devices.