Ferromagnetism of V-doped ZnO nanowires

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.