First principles calculations of Co-doped zinc-blende ZnO magnetic semiconductor

We have investigated the electronic structure of Co-doped zinc-blende ZnO using first principles full potential linearized augmented plane-wave (FP-LAPW) method. The relative stability of the ground state, the density of states and the electronic band structure are examined. The results reveal that the antiferromagnetism (AFM) state is the ground state and the ferromagnetism (FM) state is the metastable one. The obtained electronic structure reveal that the Co-doped zinc-blende ZnO exhibits metallic with LDA while a semiconductor within the LDA+U scheme in the AFM ground state. The magnetic moments mainly arise from the Co atom with a little contribution from the nearest-neighboring O atoms due to the hybridization between the Co 3d states and the nearest-neighboring O 2p states.