Ferromagnetism induced by defect complex in Co-doped ZnO

The effect of Al donor and O vacancy (VO) on the magnetic properties of Co-doped ZnO has been studied by first-principles calculations. It is found that only Al donor cannot induce ferromagnetism (FM) in Co-doped ZnO but can provide additional electrons, which results in the enhancement of Fermi level. The presence of VO makes the Co empty 3d-t2g minority state broadened, and a t2g-VO hybrid level at the conduction band minimum forms. The combination of Al donor and VO results in a charge transfer to the Co empty 3d-t2g minority states, which induces a strong carrier-mediated FM interaction. Our results give an explanation for the controversial magnetic properties of (Co, Al)-codoped ZnO reported in the literature.