Abstract
Electronic wave-functions obtained by the first-principles Unrestricted Hartree-Fock Cluster procedure are utilized to evaluate the electric field-gradient tensors at the63Cu and17O nuclei in YBa2Cu3O7. Our results provide satisfactory explanations of the available nuclear quadrupole interaction data for this system.
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Sahoo, N., Markert, S., Das, T.P. et al. Theory of63Cu and17O quadrupole interactions in copper oxide high-T c systems. Hyperfine Interact 61, 1135–1138 (1990). https://doi.org/10.1007/BF02407589
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DOI: https://doi.org/10.1007/BF02407589