GGA-SIC Calculations for Electronic and Magnetic Study of CdS Alloys

Electronic and magnetic properties of CdS-based, doped by various transition metal elements (Ti, V, Cr, Mn, Fe, Co or Ni), dilute magnetic semiconductors (DMS) have been examined using first-principle calculations. In order to determine the transition metals that gives most stable alloy, we have investigated and plotted the total and partial densities of states (DOS) by adopting the Korringa–Kohn–Rostoker method combined with the coherent potential approximation (KKR-CPA), first within the generalized gradient approximation (GGA), and then within the self-interaction-corrected generalized gradient approximation (GGA-SIC). We have also plotted the band structures of CdS, and the variation of the Curie temperature as a function of the concentration of the impurity for the transition metals which are likely to be used in spintronic. Our results show that when using the GGA-SIC, that leads to more accurate results by taking into account the self-interaction corrections, the ferromagnetic state is found stable for CdS doped with titanium (Ti) and vanadium (V), which makes these alloys suitable for spintronic applications, especially since their Curie temperatures are around room temperature.