• Journal of the Korean Chemical Society
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• v.22 no.2
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• pp.67-77
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• 1978

MO's of a complex are expanded in terms of the set of Shull-Lowdin functions based on a single point, the nucleus of central metal ion, and the result was interpreted from the viewpoint of perturbation theory. We find that even in the case of $[NiF_6]^{4-}$, which has relatively small covalency, excited configurations with high orbital angular momentum are considerably mixed into $e_g$ and $t_{2g}$, orbitals of central metal ion, and that the distortions in these orbitals differ from each other. Therefore it is concluded that the energy difference between $e^*_g$ and $t^*_{2g}$, orbitals evaluated in the MO scheme has little meaning of the unique parameter 10Dq in the crystal field theory, and that such a unique parameter cannot be defined in a rigorous sense in the MO scheme.

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.25 no.3
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• pp.116-120
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• 2015

$La_2NiO_{4+{\delta}}$ based oxides, a mixed electronic-ionic conductors (MIECs) with $K_2NiF_4$ type structure, have been considerably investigated in recent decades as electrode materials for advanced solid oxide fuel cells (SOFCs) due to their high electrical conductivity, and oxidation reduction reaction (ORR). In this study, structure properties of $La(Ca)_2Ni(Cu)O_{4+{\delta}}$ were studied as a potential cathode for intermediate temperature SOFCs (IT-SOFCs).