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.
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).
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