Half-metallic ferromagnetism in transition-metal doped germanium nitride: A first-principles study

We report a first-principles density functional theory study on the electronic and magnetic properties of transition-metal-doped β-Ge3N4. Transition-metal atoms are found to strongly prefer to occupy substitutional sites and attract each other. The V- and Cr-doped Ge3N4 are ferromagnetic semiconductors; whereas, the Mn- and Fe-doped compounds are ferromagnetic half metals.