First-principles calculation of electronic structure and magnetic properties of copper adsorbed polar-ZnO surface

The electronic structure and magnetic properties of a Cu adsorbed polar-ZnO surface system were investigated using the ab initio projector-augmented-wave method. It is found that the H3 site is the most stable adsorption site of Cu adsorbed polar-ZnO surfaces with stable ferromagnetism. The Zn-terminated ZnO:Cu surface system (H3 site adsorption) is predicted to have a half-metallic property and stable ferromagnetism of 0.72 μB magnetic moments.