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

¹ 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

^a jbwang@xtu.edu.cn
^b xlzhong@xtu.edu.cn

Received: 14 April 2011
Accepted: 30 June 2011

Abstract

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 μ_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 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.