Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
1997-06-26
Chem. Phys. Lett. 257 (1996) 207
Physics
Condensed Matter
Strongly Correlated Electrons
published
Scientific paper
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.
Broer Ria
Nieuwpoort W. C.
van Oosten A. B.
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