Theory of electron distributions and63Cu and17O nuclear quadrupole interactions in YBa2Cu3O7 and YBa2Cu3O6 |
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| Authors: | S B Sulaiman N Sahoo Sigrid Markert J Stein T P Das K Nagamine |
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| Affiliation: | (1) Department of Physics, State University of New York at Albany, 12222 Albany, New York, USA;(2) Meson Science Laboratory, Faculty of Science, University of Tokyo, Bunkyo-ku, 113 Tokyo, Japan |
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| 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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| Keywords: | Electron distribution nuclear quadrupole interaction Hartree-Fock clusters |
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