First-Principles Study on Magnetic Properties of V-Doped ZnO Nanotubes
ZHANG Fu-Chun1,2,3, ZHANG Zhi-Yong4, ZHANG Wei-Hu1,2,3, YAN Jun-Feng4, YUN Jiang-Ni4
1Xi'an Institute of Optics and Precision Mechanics, Chinese Academy of Sciences, Xi'an 7100682Graduate University of Chinese Academy of Sciences, Beijing 1000393College of Physics and Electronic Information, Yan'an University, Yan'an 7160004Information Science and Technology Institution, Northwest University, Xi'an 710127
First-Principles Study on Magnetic Properties of V-Doped ZnO Nanotubes
ZHANG Fu-Chun1,2,3, ZHANG Zhi-Yong4, ZHANG Wei-Hu1,2,3, YAN Jun-Feng4, YUN Jiang-Ni4
1Xi'an Institute of Optics and Precision Mechanics, Chinese Academy of Sciences, Xi'an 7100682Graduate University of Chinese Academy of Sciences, Beijing 1000393College of Physics and Electronic Information, Yan'an University, Yan'an 7160004Information Science and Technology Institution, Northwest University, Xi'an 710127
Electronic and magnetic properties of V-doped ZnO nanotubes in which one of Zn2+ ions is substituted by V2+ ions are studied by the first-principles calculations of plane wave ultra-soft pseudo-potential technology based on the spin-density function theory. The computational results reveal that spontaneous magnetization in V-doped (9,0) ZnO nanotubes can be induced without p-type or n-type doping treatment, and the ferromagnetism is isotropic and independent of the chirality and diameter of the nanotubes. It is found that V-doped ZnO nanotubes have large magnetic moments and are ferromagnetic half-metal materials. Moreover, the ferromagnetic coupling among V atoms is generated by O 2p electron spins and V 3d electron spins localized at the exchanging interactions between magnetic transitional metal (TM) impurities. The appearance of ferromagnetism in V-doped ZnO nanotubes gives some reference to fabrication of a transparent ferromagnet which may have a great impact on industrial applications in magneto-optical devices.
Electronic and magnetic properties of V-doped ZnO nanotubes in which one of Zn2+ ions is substituted by V2+ ions are studied by the first-principles calculations of plane wave ultra-soft pseudo-potential technology based on the spin-density function theory. The computational results reveal that spontaneous magnetization in V-doped (9,0) ZnO nanotubes can be induced without p-type or n-type doping treatment, and the ferromagnetism is isotropic and independent of the chirality and diameter of the nanotubes. It is found that V-doped ZnO nanotubes have large magnetic moments and are ferromagnetic half-metal materials. Moreover, the ferromagnetic coupling among V atoms is generated by O 2p electron spins and V 3d electron spins localized at the exchanging interactions between magnetic transitional metal (TM) impurities. The appearance of ferromagnetism in V-doped ZnO nanotubes gives some reference to fabrication of a transparent ferromagnet which may have a great impact on industrial applications in magneto-optical devices.
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2009, Vol. 26 
