Magnetic properties in Pd doped ZnS from ab initio calculations

First-principles calculations based on density functional theory within the general gradient approximation (GGA) are performed to study the electronic structure and magnetic properties of Pd doped ZnS. It is found that an isolated Pd atom doped 2 × 2 × 2 ZnS supercell shows half-metallic ferromagnetic character with a total magnetic moment of 2.0μ <Subscript> B </Subscript> per supercell, which is significantly enhanced compared with the pure ZnS supercell. The strong ferromagnetic coupling of the local magnetic moments can be explained in terms of strong hybridisation between Pd-4d and S-3p states. The hybridisation between Pd and the neighbouring S atoms leads to a strong coupling chain Pd(4d)-S(3p)-Zn(3d)-S(3p)-Pd(4d), which induces strong indirect long range FM coupling between Pd dopants. The results of several doping configurations demonstrate that ferromagnetic coupling exists between the two doped palladium atoms. These results suggest that Pd doped ZnS can also be considered as suitable candidates for exploring new half-metallic ferromagnetism in semiconductors. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2013