Influence of Mn concentration on the electronic and magnetic properties of Mn doped β-Ge3N4: A first-principles study

► The Mn doped Ge3N4 switch from semiconductor to half-metal as the Mn concentration increases. ► The magnetic moment of Mn ion increases from 0.82μB to 2.50μB as the Mn concentration increases. ► The ferromagnetic coupling between Mn atoms induces the high spin-states of Mn 3d electrons. ► The ferromagnetic coupling between Mn atoms also results inthe half-metallicity of the system.