First-principles prediction of half-metallic ferromagnetism in Cu-doped ZnS

The spin-polarized full potential linearized augmented plane wave method in the generalized gradient approximation is carried out for investigation on the magnetism and electronic structures of Cu-doped ZnS. We find that the Cu-doped ZnS supercell shows half-metallic ferromagnetic character with a total magnetic moment of 1.0 mu(B) per Cu. The long-range ferromagnetism in Cu-doped ZnS can be explained in terms of p-d like hybridization chain, and the Curie temperature higher than around 350 K is predicted. These results suggest that Cu-doped ZnS may be a promising half-metallic ferromagnetic material for applications in spintronics.