Electronic structure of copper oxide clusters in the high TC superconductors: Relation to some recent experimental data
1988; Elsevier BV; Volume: 66; Issue: 5 Linguagem: Inglês
10.1016/0038-1098(88)90967-2
ISSN1879-2766
AutoresAndrés Saúl, A. M. Llois, A. Levy Yeyati, Mariana Weissmann,
Tópico(s)Magnetic properties of thin films
ResumoWe study the electronic structure of Cu-O clusters that appear in the high TC superconductors by the iterative extended Hückel method. This allows us to estimate the Hubbard parameter U for intrasite ḏ electron repulsion, and the electric field gradient at different sites of the crystal. The results are consistent with NQR and Mössbauer spectra, in this case if a small amount of Fe is introduced in YBa2Cu3O7. This supports the large covalency, small charge transfer and large ḏ level occupancy obtained from our calculations.
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