Abstract
Spin-polarized ab-initio cluster procedures are used to investigate the electronic structure of CuO2-planes in the La2CuO4 and YBa2Cu3O7 compounds. In particular, electric field gradients (EFGs) and magnetic hyperfine interaction parameters for the Cu sites were calculated with various theoretical methods. Calculations with density functional theory reproduce the experimentally determined EFGs fairly well while those at the Hartree-Fock level generally yield values which are too large by about 40%. The anisotropic magnetic hyperfine coupling can also be calculated with reasonable accuracy.
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