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《Acta Physico-Chimica Sinica》 2011-10
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Electronic Structure and Magnetism of Ni-Doped ZnO Nanowires

ZHANG Fu-Chun~(1,*) ZHANG Wei-Hu~1 DONG Jun-Tang~1 ZHANG Zhi-Yong~2 (1 College of Physics & Electronic Information,Yan'an University,Yan'an 716000,Shannxi Province,P.R.China; 2 School of Information Science and Technology;Northwest University,Xi'an 710127,P.R.China)  
Based on spin-polarized density functional theory we studied the electronic structures, magnetic and optical properties of Ni-doped ZnO nanowires.The magnetic results show that three magnetic coupling states are present:ferromagnetic(FM),antiferromagnetic(AFM),and paramagnetic (PM) states for the six kinds of Ni-doped configurations.The calculated energy results indicate that antiferromagnetic coupling is more stable when Ni atoms substitute for Zn atoms in the ZnO nanowires on the outside surface along the[0001]direction.AFM coupling has a metallic nature.The FM results from the density of states show that the spin polarization phenomenon appears near the Fermi level and causes strong hybridization between Ni 3d and O 2p.Moreover,the magnetic moments mainly originate from the unpaired electrons of the Ni 3d orbitals and the electrons of the O 2p orbitals contribute a little to the magnetic moments.The coupling of FM has a half-metal nature.In addition,the optical properties indicate that the absorption peaks show a significant red shift and good emission in the far UV band while a blue shift is apparent for the near UV band(380 nm).These results indicate that the Ni-doped ZnO nanowires are promising magneto-optical electronic materials and they can be used for nanoscale spintronics device materials.
【Fund】: 国家自然科学基金(60976069);; 陕西省自然科学基金(2010JM8020);; 陕西省教育厅专项科研基金(2010JK923 11JK0846);; 延安大学博士科研启动基金(YD2009-01)资助项目~~
【CateGory Index】: TB383.1
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