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- W1567793425 abstract "First-principles calculations on the structural, electronic, and magnetic properties of the distorted perovskite SeNiO3 show that the G-type antiferromagnetic structure with the insulating ground state that has about 3.77eV band gap is more stable than other possible configurations. The hybridizations of Se–O and Ni–O cause the spin magnetic moment to reduce to 1.86μB in comparison with 2μB of the Ni2+3d8 configuration. The similarity between the orbital-resolved densities of Ni 3d states is attributed to the unusual structure of SeNiO3 and the covalent bond of the Ni–O." @default.
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- W1567793425 date "2008-03-31" @default.
- W1567793425 modified "2023-10-05" @default.
- W1567793425 title "First-principles calculations of structural, electronic and magnetic properties of SeNiO3" @default.
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- W1567793425 doi "https://doi.org/10.1063/1.2907487" @default.
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