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- W2074564352 abstract "We report the results of ab initio calculations on a model Cu4O12 cluster. The spectrum of the undoped cluster is most appropriately described in a localized valence bond framework. The ground state and low lying excitations can be fit quite well to a Heisenberg Hamiltonian with an anti-ferromagnetic coupling constant between nearest-neighbor Cu3d spins. For a doping level x = 0.25, the electronic states are most easily interpreted in a molecular orbital (Fermi liquid) framework. In addition, doping introduces low-lying Cu ⟷ O charge transfer excitations. Our best calculations to date associate the ground state with a hole in the Cu3d anti-bonding band (Cu3+O2−), but the state in which the hole is associated with the O2p band (Cu2+O1−) is nearly degenerate." @default.
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- W2074564352 date "1988-03-12" @default.
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- W2074564352 title "Ab initio electronic structure theory for a cluster model of La2-xSrxCuO4" @default.
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- W2074564352 doi "https://doi.org/10.1002/qua.560340828" @default.
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