Electronic structure and ferromagnetism of Cu-doped ZnO
We present first-principles spin polarized calculations of the electronic structure and magnetic properties of Cu-doped in ZnO. We show that it is likely for Cu to order ferromagnetically in ZnO, forming a dilute magnetic semiconductor. The coupling between Cu atoms is found to be ferromagnetic despite Cu being nonmagnetic in its natural phase. The Cu-doped ZnO is shown to possess a magnetic moment of 1μB per Cu, with a spin-polarized impurity band at the top of the ZnO valence band. The impurity band is found to primarily arise from the hybridization of the Cu 3d level with O 2p states. Analyzing the calculated density of states, it is proposed that the origin of the stabilization of the ferromagnetism is a double-exchange mechanism. It was also found that the magnetic couplings are sensitive to the distance between Cu atoms and ferromagnetic coupling is favorable for the far configuration. These results are consistent with the recent experimental discovery of ferromagnetism in Cu-doped ZnO.
Z H Xiong S Q Shi Q X Wan F Y Jiang
Education Ministry Research Center for Luminescence Materials and Devices, Nanchang University, Nanc Key Laboratory for Opt-electronics and Communication of Jiangxi Province, Jiangxi Science and Techno Education Ministry Research Center for Luminescence Materials and Devices, Nanchang University, Nanc
国际会议
第二届功能原料国际研讨会(The 2rd International Symposium on Functional Materials)
杭州
英文
358-361
2007-05-16（万方平台首次上网日期，不代表论文的发表时间）