Influence of Ni-Ni separation on the optoelectronic and magnetic properties of Ni-doped cubic cadmium sulphide

The full-potential linearized augmented plane wave method (FP-LAPW) within the local spin density approximation (LSDA) is used to calculate the electronic, magnetic and optical properties of Ni-doped CdS. The results show that NiCdS for a concentration of 6.25% behaves as a semiconductor and becomes half-metallic and ferromagnetic when Ni concentration is increased to 12.5%. Furthermore, the magnetic coupling between the Ni atoms is sensitive to the Ni-Ni distance. The rising of the separation of the two Ni atoms leads to a significant decrease in magnetic coupling between them and an amelioration of optical properties.