Electronic structures and magnetic properties of La(Zn,TM)AsO from first principles calculations (TM = V, Cr, Mn, Fe, Co and Ni)

The electronic structures and magnetic properties of TM-doped LaZnAsO (TM = V, Cr, Mn, Fe, Co and Ni) were investigated based on first-principles calculations. Except Ni-doping, other systems can exhibit magnetism. The magnetism comes mainly from the d orbitals of TM dopants and the As-p orbitals near-neighboring the TM dopants. For the study of the preferred coupling, the Cr, Fe and Co-doping configurations are ferromagnetic ground states, while the antiferromagnetism are more stable for V and Mn-doping. The p-d hybridization between TM-3d and As-4p leads to the ferromagnetic coupling for the TM-TM pairs, which is the magnetic mechanism of the FM state.