Magnetic properties of C-doped Zn12O12 clusters: First-principles study

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 mu(B) , 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 angstrom, 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. Copyright (C) EPLA, 2011