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- W1989396096 abstract "The electron paramagnetic resonance g factors and the local structure for the tetragonal Ni3+ centers in HCoO2 and LiCoO2 are theoretically studied from the perturbation formulas of the g factors for a 3d7 ion with low spin (S = 1/2) in tetragonally elongated octahedra. In these formulas, the related molecular orbital coefficients are quantitatively determined from the cluster approach in a uniform way. According to the calculations, the ligand octahedra around Ni3+ are suggested to suffer relative elongation 2.57% (and 1.6%) along the [0 0 1] (or C4) axis for the tetragonal Ni3+ centers in HCoO2 (and LiCoO2), due to the Jahn–Teller effect. The calculated g factors based on the above Jahn–Teller elongations are in good agreement with the observed values." @default.
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- W1989396096 date "2014-01-01" @default.
- W1989396096 modified "2023-09-28" @default.
- W1989396096 title "Theoretical investigation for the EPR g factors and the local structure for the two tetragonal Ni3+ centers in ACoO2 (A=H, Li)" @default.
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- W1989396096 doi "https://doi.org/10.1016/j.jallcom.2013.08.185" @default.
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