Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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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)
  • Published : 1994.07.20
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Abstract

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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