摘要
The local electronic structure and mag- netic properties of diluted magnetic semiconductor (Ga,Cr)N have been studied by using discrete varia- tional method (DVM) based on density functional theory. The magnetic moments per Cr atom vary significantly with Cr concentration, and the trend of variation is in agreement with that of the experiment. The coupling between Cr atoms in the system with two Cr atoms considered is found to be ferromagnetic, and the magnetic moment per Cr atom is similar to the case in which only one Cr atom is considered in the same doping concentration. For all doping con- centrations, the coupling between Cr and the nearest neighbor N is found to be antiferromagnetic, and the Cr 3d states hybridize strongly with N 2p states, which are in agreement with the band calculations.
The local electronic structure and magnetic properties of diluted magnetic semiconductor （Ga,Cr）N have been studied by using discrete variational method （DVM） based on density functional theory. The magnetic moments per Cr atom vary significantly with Cr concentration, and the trend of variation is in agreement with that of the experiment. The coupling between Cr atoms in the system with two Cr atoms considered is found to be ferromagnetic, and the magnetic moment per Cr atom is similar to the case in which only one Cr atom is considered in the same doping concentration. For all doping concentrations, the coupling between Cr and the nearest neighbor N is found to be antiferromagnetic, and the Cr 3d states hybridize strongly with N 2p states, which are in agreement with the band calculations.
基金
supported by the National Natural Science Foundation of China(Grant No.10347010)
the Anhui Institute of Solid State Physics of CAS.
关键词
(Ga
Cr)N
磁性能
电子结构
稀磁性半导体
密度功能理论
群集模型
diluted magnetic semiconductor, density functional theory, cluster model, first-principles calculation, electronic structure.
