Abstract
The electronic structure of [CuO 2] 2− sheets, as occur in La 2CuO 4, is studied by ab initio non-orthogonal configuration interaction (NOCI) calculations on the small copper-oxide clusters CuO 4 and Cu 2O 7. In the NOCI approach the wave function is obtained from CI calculations between relaxed Hartree-Fock states. With this approach important local relaxation effects, as well as charge transfer interactions can be taken into account. The cluster ground states can be characterized by Cu(d 9) O(p 6). States with one extrinsic hole have predominant Cu(d 9) O(p 5) character with admixture of Cu(d 8) O(p 6). This admixture is especially important for states with the extrinsic hole mainly in O( p σ ).
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