Bulletin of the Korean Chemical Society

  • 제15권7호
  • /
  • Pages.545-549
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  • 1994
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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Electronic Structure and Properties of High-$T_c$ Substitued YBCO Superconductor: Ⅱ. MO Calculations on Charged Cluster Models Relating to High-$T_c$ Se-Substituted YBCO Superconductors

  • Lee, Kee-Hag (Department of Chemistry, WonKwang University) ;
  • Lee, Wang-Ro (Department of Chemistry, WonKwang University) ;
  • Choi, U-Sung (Department of Electronic Material Engineering, WonKwang University)
  • 발행 : 1994.07.20
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초록

Using the extended Hackel molecular orbital method in connection with the tight binding model, we have studied electronic structure and related properties of the charged cluster models relating to superconducting $YBa_{2}Cu_{3}O_{7-x}$, crystals in which O-atoms in regular sites were selectively replaced with Se atoms. In analogy to the isomorphism problem with molecules, we discuss all possible combinations of Se-substitutions in O-sites with one, two, and four Se atoms. The calculations are carried out within charged cluster models for analogues of YBa-copper oxide. Our results suggest that the electronic structure of the symmetrically Se-substituted or Se-added compound is closer to that of the YBCO superconducting compound than that obtained from the unsymmetrical substitution. This applies in particular if O is replaced with Se around the Cu(1) site. Symmetrical substitutions in the $CuO_2$ layers give rise to large variations in the electronic structure of $YBa_{2}Cu_{3}O_{7}$. This is consistent with the fact that superconductivity is very sensitive to the electronic population of the $CuO_2$ layers.

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