Magnetic properties of NI-doped ZnS: First-principles study

A systematic investigation on magnetism and spin-resolved electronic properties in Ni-doped ZnS systems was performed by using the first principle plane-wave pseudo potential method. The formation energy calculation implied that Ni-doped ZnS could be realized experimentally at room temperature and ferromagnetic state was ground state in Ni-doped ZnS. Electronic structures showed Ni-doped ZnS supercell was p-type half-metallic ferromagnetic (FM) semiconductor with a total magnetic moment of 2.0 μB per Ni. Due to the neighboring S atoms around doped Ni atoms mediating the magnetic coupling by p-d hybridization, the long distance FM coupling in Ni-doped ZnS was achieved. Furthermore, high dopant concentration and not obvious clustering effect could be obtained in Ni-doped ZnS. These results imply that Ni-doped ZnS could be a promising dilute magnetic semiconductor for application in spintronic devices.