Magnetic properties of diluted magnetic semiconductors Li(Zn,TM)N with decoupled charge and spin doping (TM: V, Cr, Mn, Fe, Co and Ni)

First-principles calculations were performed to study electronic structures and magnetic properties of diluted magnetic semiconductors Li(Zn,TM)N (TM = V, Cr, Mn, Fe, Co and Ni). All TM-doped LiZnN systems were magnetic, Cr, Mn and Fe doped LiZnN preferred anti-ferromagnetic states while V, Co and Ni-doped LiZnN systems preferred ferromagnetic states. In contrast, V/Li, Mn/Li and Ni/Li-codoped LiZnN preferred ferromagnetic couplings between the TM atoms. The magnetic moments mainly came from the TM-3d orbitals. For Cr/Li, Fe/Li and Co/Li-codoped LiZnN, anti-ferromagnetic states were more stable. Hence off-stoichiometry of Li is very essential for the preparation of ferromagnetic LiZnN materials. These results may provide theoretical guidance for further experimental research.