Electronic structure and correlations of high-temperature superconducting compounds
C.-J. Mei, G. Stollhoff
DOI 10.1103/PhysRevB.43.3065 · Physical Review B
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Abstract
Calculations on negatively charged planar CunOm clusters are reported. Starting from a self-consistent-field calculation within a good Gaussian-type-orbital basis set, correlations are included using the local ansatz. A charge analysis reveals a Cu 3d occupation in close agreement with calculations in the local-density approximation. The electrons in the formal Cun2+Om2− entities are delocalized between Cu and O sites and strongly correlated. Our findings do not agree with the assumption of localized Cu2+ spins which is often made in models for these compounds. Spin correlations indicate strong short-range antiferromagnetic order even if electrons are removed. For them, there is no difference between O and Cu sites.
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