First-Principles Study of Fe-Doped ZnO Nanowires

被引:12
作者
Zhang Fu-Chun [1 ]
Zhang Wei-Hu [1 ]
Dong Jun-Tang [1 ]
Zhang Zhi-Yong [2 ]
机构
[1] Yanan Univ, Coll Phys & Elect Informat, Yanan 716000, Peoples R China
[2] Northwest Univ, Informat Sci & Technol Inst, Xian 710127, Peoples R China
基金
中国国家自然科学基金;
关键词
MAGNETIC-PROPERTIES; ROOM-TEMPERATURE; FERROMAGNETISM; SPECTROSCOPY; CRYSTALS; ARRAYS;
D O I
10.1088/0256-307X/28/12/126102
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
Using first-principles theory, we predict magnetic, electronic and optical properties in Fe-doped ZnO nanowires. The results show that ferromagnetic (FM) coupling of configuration V is the most stable, and the strong hybridization effect between Fe 3d and O 2p states is found near the Fermi level, and it is obvious that the ferromagnetic system is electron-spin polarization of 100% and half-metallic. Given antiferromagnetic (AFM) coupling, the system generates small spin polarization near the Fermi level, indicating metallicity. The magnetic moments mainly arise from Fe 3d orbitals. In addition, the results of optical properties show that the Fe-doped ZnO nanowires have apparent absorption peaks in the ultraviolet band and that there is a small red shift and a strong blue shift in the near and far ultraviolet band, indicating that Fe-doped ZnO nanowires are a type of magneto-optical materials with great promise.
引用
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页数:4
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