An ab initio local spin density study of YBa₂Cu₃O₆, YBa₂Cu₃O6.5, and YBa₂Cu₃O₇ is presented. The method includes self-interaction corrections for the Cu d states, which enables a description of various valency configurations of both planar and chain Cu atoms. For YBa₂Cu₃O₆ the antiferromagnetic and insulating state is described with planar (chain) Cu occurring in a divalent (trivalent) state. The evolution in the CuO₂ plane from insulating to metallic behavior upon oxygenation is accomplished by the delocalization of the majority Cu d_x²-y²--O2 pₓ--O3 py band.
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Temmerman et al. (2001) studied this question.
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