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- W2756609519 abstract "We present a first-principles study of electronic structures and magnetic properties in Ni-doped BiFeO3 using the density functional theory + U methods. The BiNixFe1-xO3 (x = 0.125, 0.25, 0.5) multiferroic ceramics represent ferromagnetic properties due to the ferrimagnetic order in Ni-O-Fe, and the magnetic moment rises with increase in Ni doping concentration agreeing well with experimental results. Ni atoms prefer to occupy the diagonal positions in the quasi-plane Ni-O-Fe eight-membered ring. Charge transfer from Bi 6s state to Ni 3d state through O 2p orbital lead to the 2+ oxidation state of Ni, indicating high Néel temperatures of BiNixFe1-xO3, and the electronic state of the system can be described as Bi4+xBi3+1-xNi2+xFe3+1-xO3. The spin polarization of Bi 6s state and O 2p state near the Fermi level contributes to the total magnetic moment. A spin-polarized acceptor level of about 0.4 eV constituted by Bi 6s state and O 2p state is found, which is responsible for the increase in leakage current of Ni-doped BiFeO3." @default.
- W2756609519 created "2017-10-06" @default.
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- W2756609519 date "2018-03-01" @default.
- W2756609519 modified "2023-10-03" @default.
- W2756609519 title "First principles study of the magnetic properties and charge transfer of Ni-doped BiFeO3" @default.
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- W2756609519 doi "https://doi.org/10.1016/j.jmmm.2017.09.063" @default.
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