Abstract
The dependence of the electronic structure of superconducting YBa2Cu3O y , is investigated using a quasi-relativistic CNDO/1 molecular orbital method. Electronic structures of model clusters [Ba8Cu3O n ]q with total chargesq=23−2n forn=11 to 14 in various Cu(1) coordination geometries are compared. The increasing oxygen content causes the electron density transfer from the central Cu(1)O(1,5) x area to the lateral Cu(2)O(3,4)2 sheets. The isomerization effects are important for the structures withn=12.
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Breza, M. CNDO studies of Y-Ba-Cu-O superconductors IV. The oxygen content effect. Czech J Phys 44, 695–701 (1994). https://doi.org/10.1007/BF01694840
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DOI: https://doi.org/10.1007/BF01694840