Ferromagnetism of V-doped ZnO nanowires

doi:10.1088/1674-1056/22/2/027503

Abstract The geometry structures, electronic structures, and magnetic properties of Zn₄₆V₂O₄₈ nanowires are studied by density functional theory (DFT) calculations. We find that the ferromagnitic (FM) coupling is more stable for six configurations of Zn₄₆V₂O₄₈ nanowires, and is mediated by neighboring O as evidenced from the strong hybridization of V 3d and O 2p states, exhibiting strong spin polarization. The spin polarization is found to be 100% in the Zn₄₆V₂O₄₈ nanowires, which confirms that it is a half-metallic ferromagnet and very suitable for the injection of the spin carriers, which shows that Zn₄₆V₂O₄₈ nanowire is one of the ideal materials to realize spin electronic devices. At the same time, the magnetic coupling mechanisms of Zn₄₆V₂O₄₈ nanowires are analyzed with V 3d and O 2p orbitals and their magnetic moments mainly come from the contributions of the unpaired electrons of V 3d orbitals. The above results provide theoretical basis for the preparation of 3d transition metal-doped ZnO nanowire materials.

Keywords: density functional theory ZnO nanowire magnetism

Received: 01 April 2012
Revised: 19 August 2012
Accepted manuscript online:

PACS:	75.50.Pp	(Magnetic semiconductors)
	71.55.Gs	(II-VI semiconductors)
	75.30.Hx	(Magnetic impurity interactions)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 60976069); the Natural Science Basic Research Plan in Shaanxi Province, China (Grant No. 2010JM8020); the Scientific Research Program of the Educational Committee of Shanxi Province, China (Grant No. 11JK0846); and the Scientific Research Foundation of Yan'an University, China (Grant Nos. YDZD2011-03 and YD2010-01).

Corresponding Authors: Zhang Fu-Chun
E-mail: zhangfuchun72@163.com

Cite this article:

Zhang Fu-Chun (张富春), Dong Jun-Tang (董军堂), Zhang Wei-Hu (张威虎), Zhang Zhi-Yong (张志勇 ) Ferromagnetism of V-doped ZnO nanowires 2013 Chin. Phys. B 22 027503

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Ferromagnetism of V-doped ZnO nanowires

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