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

•DFT calculations predict magnetic properties in three compounds.•The contribution to the magnetic moment mainly comes from the transition metals.•The three compounds have a half-metallic ferromagntic behavior.•The c-GaN doped with Ti, V and Cr is a candidate to be a good DMS material. 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.