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Nanomaterials 2018, 8(5), 281; https://doi.org/10.3390/nano8050281

Electronic and Magnetic Properties of Ni-Doped Zinc-Blende ZnO: A First-Principles Study

1
College of Mathematics and Computer Science, Yan’an University, Yan’an 716000, Shanxi, China
2
College of Physics and Electronic Information, Yan’an University, Yan’an 716000, Shanxi, China
*
Author to whom correspondence should be addressed.
Received: 11 March 2018 / Revised: 23 April 2018 / Accepted: 24 April 2018 / Published: 26 April 2018
(This article belongs to the Special Issue Ferromagnetic and Magnetic Properties of Nanostructures)
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Abstract

The electronic structure, band structure, density of state, and magnetic properties of Ni-doped zinc-blende (ZB) ZnO are studied by using the first-principles method based on the spin-polarized density-functional theory. The calculated results show that Ni atoms can induce a stable ferromagnetic (FM) ground state in Ni-doped ZB ZnO. The magnetic moments mainly originate from the unpaired Ni 3d orbitals, and the O 2p orbitals contribute a little to the magnetic moments. The magnetic moment of a supercell including a single Ni atom is 0.79 μB. The electronic structure shows that Ni-doped ZB ZnO is a half-metallic FM material. The strong spin-orbit coupling appears near the Fermi level and shows obvious asymmetry for spin-up and spin-down density of state, which indicates a significant hybrid effects from the Ni 3d and O 2p states. However, the coupling of the anti-ferromagnetic (AFM) state show metallic characteristic, the spin-up and spin-down energy levels pass through the Fermi surface. The magnetic moment of a single Ni atom is 0.74 μB. Moreover, the results show that the Ni 3d and O 2p states have a strong p-d hybridization effect near the Fermi level and obtain a high stability. The above theoretical results demonstrate that Ni-doped zinc blende ZnO can be considered as a potential half-metal FM material and dilute magnetic semiconductors. View Full-Text
Keywords: Ni-doped; ZnO; first-principles; ferromagnetic and anti-ferromagnetic Ni-doped; ZnO; first-principles; ferromagnetic and anti-ferromagnetic
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
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Xue, S.; Zhang, F.; Zhang, S.; Wang, X.; Shao, T. Electronic and Magnetic Properties of Ni-Doped Zinc-Blende ZnO: A First-Principles Study. Nanomaterials 2018, 8, 281.

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