Hyperfine interactions associated with iron substituted superconducting oxides

Theoretical and experimental Moessbauer spectroscopy studies have been made concerning charge and spin densities and magnetic hyperfine fields (H{sub hf}) in iron-substituted superconducting oxides. Calculations were carried out in the self-consistent-field embedded cluster model using local density theory (SCF-X{alpha}) with a variational atomic orbital basis. Spectral densities and changes in charge and spin density were monitored around neighboring Cu sites, as well as Fe impurity site, and La{sub 2}Cu{sub 1-x}Fe{sub x}O{sub 4} and YBa{sub 2}Cu{sub 3-x}Fe{sub x}O{sub 7-y} compounds. Moessbauer isomer shifts (IS), quadrupole splittings (QS) and H{sub hf} are obtained by fitting multiline models to the observed spectra and are compared with SCF-X{alpha} results for specific lattice sites. The influence of oxygen vacancies and partial oxygen disorder is modelled and compared with the experimental data on variable oxygen content and disorder. 10 refs., 3 tabs.