Calculated magnetic properties of co-doped CdTe(V, P): First-principles calculations

In order to shed light on the magnetic properties of the host compound CdTe co-doped with the vanadium and the phosphorus elements. This work aims to contribute to the research for development and innovation to find new materials used in spintronic devices. For this purpose, we apply the first-principles calculations. We have investigated and discussed the half-metallic ferromagnetic behavior and the polarization as function of the concentrations of the diamagnetic compound phosphorus. The Korringa-Kohn-Rostoker (KKR) method is combined with the coherent potential approximation, within the local density approximation. Moreover, analyzing the calculated density of states, the mechanism of the exchange coupling interaction has been investigated. Furthermore, the stability of the system is studied by calculating the total energies. Besides, we have estimated and compared the evolution of the Curie temperature in connection with the room temperature. The theoretical Curie temperature is estimated by using the mean field approximation. Finally, as a function of the concentrations of phosphorus we have shown how the crystal field and the exchange splittings vary.