Electronic and Magnetic Properties of Ni-Doped Zinc-Blende ZnO: A First-Principles Study
AbstractThe 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
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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.
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(5):281.Chicago/Turabian Style
Xue, Suqin; Zhang, Fuchun; Zhang, Shuili; Wang, Xiaoyang; Shao, Tingting. 2018. "Electronic and Magnetic Properties of Ni-Doped Zinc-Blende ZnO: A First-Principles Study." Nanomaterials 8, no. 5: 281.
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