Magnetic properties of C-doped Zn12O12 clusters: First-principles study
Key Laboratory of Low Dimensional Materials and Application Technology of Ministry of Education, Xiangtan University - Hunan Xiangtan 411105, China
2 Faculty of Materials, Optoelectronics and Physics, Xiangtan University - Hunan Xiangtan 411105, China
Accepted: 30 June 2011
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.
PACS: 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections / 71.55.Gs – II-VI semiconductors / 75.30.Hx – Magnetic impurity interactions
© EPLA, 2011