Abstract
Ab initio unrestricted Hartree-Fock Cluster investigations have been carried out on the electronic structures of the YBa2Cu3O7 and YBa2Cu3O6 systems. The results of these investigations provide satisfactory explanations of available63Cu and17O nuclear quadrupole interaction data. The electron distributions obtained rule out the presence of Cu3+ ions and are supportive of the presence of Cu2+, Cu1+, O1− ions in the O7 system and Cu2+, Cu1+ and O2− in the O6 system with actual charges departing significantly from the formal charges, especially in the O7 system, indicating the importance of covalency effects. Suggestions will be made regarding possible sources that can bridge the remaining gap between theoretical and experimental results for the nuclear quadrupole interaction parameters.
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Sulaiman, S.B., Sahoo, N., Markert, S. et al. Theory of electron distributions and63Cu and17O nuclear quadrupole interactions in YBa2Cu3O7 and YBa2Cu3O6 . Bull. Mater. Sci. 14, 149–156 (1991). https://doi.org/10.1007/BF02747306
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DOI: https://doi.org/10.1007/BF02747306