Electronic charge distributions and correlations in highT
c
superconducting compounds |
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Authors: | Changjiang Mei Gernot Stollhoff |
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Institution: | (1) Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, D-7000 Stuttgart, Federal Republic of Germany |
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Abstract: | Calculations on negatively charged planar Cu
n
O
m
clusters are reported. Starting from a self-consistent field calculation within a good Gaussian-type orbital basis set, correlations are included by using the Local Ansatz. A charge analysis reveals that the Cu 3d occupation is 9.5, in close agreement with Local Spin Density calculations. The electrons in the formal ((CuO2)2–)
n
entities are delocalized between Cu and O sites and strongly correlated. Our findings do not agree with the assumption of localized Cu2+ spins which lead to thet-J model. Spin correlations indicate strong short-range antiferromagnetic order even when additional electrons are removed. For them, there is no difference between O and Cu sites. |
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Keywords: | |
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