Electronic and magnetic properties of Fe(Mn)-doped Cd and Zn nitrides for spintronic applications: a first-principles study

摘要

The investigations on the half-metallic ferromagnetic property for Fe(Mn)-doped CdN and ZnN have been reported in this work. We performed electronic band structure calculations using full-potential linear augmented-plane-wave method. Fe(Mn) were substituted into the host compounds in doping concentration of 37.5 % to replace Cd and Zn atoms in CdN and ZnN, respectively. After doping, the compounds are found to exhibit half-metallic ferromagnetism. Electronic band structure, density of states, and magnetic properties were studied in this work. The p-d hybridization between the doped transition metal-d bands and N-p bands that leads to exchange splitting has been discussed to bring out the differences in the half-metallic character of the doped compounds. The degree of half-metallic nature in terms of spin polarizations has been predicted. The calculated magnetic moments for the doped half-metallic ferromagnets are found to decrease with spin polarization. The doped half-metallic materials are found to exhibit direct band gap.