Electronic and magnetic behavior of transition metal-doped cubic gallium nitride: first-principles calculations

First-principles calculations within the framework of density functional theory were used to investigate the electronic and magnetic properties of the Ga0.9375Ti0.0625N, Ga0.9375V0.0625N, and Ga0.9375Cr0.0625N compounds in the zincblende structure, employing the pseudopotential method. The calculated band structures and density of states reveal that the three compounds exhibit a half-metallic behavior and suggest a 100% polarization of the conduction carriers. We found a net magnetic moment of 1.0, 2.0, and 3.0 µβ per supercell, respectively. The results suggest that the compounds may be good diluted magnetic semiconductors for potential applications in spintronics.