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• W2001551168 abstract "We calculate the Heisenberg exchange J in the quasi-2D antiferromagnetic cuprates La2CuO4, YBa2Cu3O6, Nd2CuO4 and Sr2CuO2Cl2. We apply all-electron (MC)SCF and non-orthogonal CI calculations to [Cu2O11]18-, [Cu2O9]14-, [Cu2O7]10- and [Cu2O7Cl4]14- clusters in a model charge embedding. The (MC)SCF triplet and singlet ground states are well characterized by Cu2+ (dx2-y2) and O2-. The antiferromagnetic exchange is strongly enhanced by admixing relaxed (MC)SCF triplet and singlet excited states, in which a single electron is transferred from the central O ion to Cu. We ascribe this effect to orbital relaxation in the charge transfer component of the wave function. Close agreement with experiment is obtained." @default.
• W2001551168 created "2016-06-24" @default.
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• W2001551168 date "1996-07-01" @default.
• W2001551168 modified "2023-09-26" @default.
• W2001551168 title "Heisenberg exchange enhancement by orbital relaxation in cuprate compounds" @default.
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• W2001551168 doi "https://doi.org/10.1016/0009-2614(96)00498-8" @default.
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