First-principles calculations on magnetic property of Cu-doped ZnO tuned by Na and Al dopants
来源期刊：Rare Metals2015年第1期
论文作者：Yan-Kai Wang Xiao-Guang Xu Hai-Ling Yang Cong-Jun Ran Yong Jiang
文章页码：40 - 44
摘 要：The effect of a second dopant on the magnetic property of Cu-doped ZnO by first-principles calculations based on the density functional theory was studied. It is found that the Cu-doped ZnO shows ferromagnetism due to the hybridization between Cu-3d and O-2p orbitals. When Na is introduced to the Cu-doped ZnO system, Cu cations tend to take on a bivalent state. Therefore, the magnetic moments on both Cu and coordinated oxygen sites increase due to Na doping. On the contrary, the magnetic moments decrease dramatically in the（Cu, Al） co-doped ZnO, which can be attributed to the fully occupied 3d states of Cu+ and O-2p states.
Yan-Kai Wang1,2，Xiao-Guang Xu1,2，Hai-Ling Yang1,2，Cong-Jun Ran1,2，Yong Jiang1,2
1. School of Materials Science and Engineering, University of Science and Technology Beijing2. State Key Laboratory for Advanced Metals and Materials,University of Science and Technology Beijing
摘 要：The effect of a second dopant on the magnetic property of Cu-doped ZnO by first-principles calculations based on the density functional theory was studied. It is found that the Cu-doped ZnO shows ferromagnetism due to the hybridization between Cu-3d and O-2p orbitals. When Na is introduced to the Cu-doped ZnO system, Cu cations tend to take on a bivalent state. Therefore, the magnetic moments on both Cu and coordinated oxygen sites increase due to Na doping. On the contrary, the magnetic moments decrease dramatically in the（Cu, Al） co-doped ZnO, which can be attributed to the fully occupied 3d states of Cu+ and O-2p states.
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