Magnetic properties of C-doped Zn

First-principles calculations have been performed to study the magnetic properties of Zn12O12 clusters doped with one or two C atoms at the O site. The results show that one C introduces a total moment of 2 μB, which mainly comes from the spin-polarized C-2p states in the band gap. The ferromagnetic coupling occurs only at the (0, 1) doping configuration, in which the C···C distance is 5.42 Å, and other doping configurations are nonmagnetic or antiferromagnetic. The ferromagnetism is mediated by holes through the p-d hybridization-like p-p coupling interaction between the C dopants and the neighboring O atoms