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- W2014729630 abstract "The electronic structure of the CuO2 plane was investigated on several model clusters by a quantum chemical method using the Gaussian 94 program. The clusters contain one, two or three CuO4 units and each oxygen atom is surrounded by the outer copper ions. The effect of other ions is considered by putting Sr and Ca ions at the positions found in the crystal structures of infinite layer compounds. The highest occupied molecular orbitals, which may be close to the Fermi level, were assigned by considering the effect of doping. The energies of magnetic excitation were estimated for these clusters at different doping levels. The calculated results are in good agreement with the observed values found by experiment." @default.
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- W2014729630 date "1998-10-01" @default.
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- W2014729630 title "A quantum chemical study on the model clusters of the cuprate superconductors" @default.
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- W2014729630 doi "https://doi.org/10.1016/s0022-3697(98)00125-5" @default.
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