Bulletin of Materials Science

, Volume 14, Issue 2, pp 149–156 | Cite as

Theory of electron distributions and63Cu and17O nuclear quadrupole interactions in YBa2Cu3O7 and YBa2Cu3O6

  • S B Sulaiman
  • N Sahoo
  • Sigrid Markert
  • J Stein
  • T P Das
  • K Nagamine
International Conference On Superconductivity—I


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.


Electron distribution nuclear quadrupole interaction Hartree-Fock clusters 


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Copyright information

© Indian Academy of Sciences 1991

Authors and Affiliations

  • S B Sulaiman
    • 1
  • N Sahoo
    • 1
  • Sigrid Markert
    • 1
  • J Stein
    • 1
  • T P Das
    • 1
  • K Nagamine
    • 1
    • 2
  1. 1.Department of PhysicsState University of New York at AlbanyAlbanyUSA
  2. 2.Meson Science Laboratory, Faculty of ScienceUniversity of TokyoTokyoJapan

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