Theoretical Study of Flourine Doping Effect on the Y-Ba-Cu-O Superconductor

Y-Ba-Cu-O 초전도체의 불소 도핑효과에 대한 이론적 연구

Using the extended H$\ddot{u}$ckel molecular orbital method in connection with the tight binding model, we have studied electronic structure and related properties of superconducting $YBa_2Cu_3O_{7-x}$ crystals in which O-atoms in regular sites were selectively replaced with F atoms. The calculations are based on the crystal structure of Y-Ba-Cu-O obtained by Beno et al.. We use atomic coordinates that refer to the unrelaxed Y-Ba-Cu-O system. In analogy to the isomerism problem with molecules, we discuss all possible combinations of F-substitutions in O-sites with one, two, and four F atoms. The calculations are carried out within charged clusters model for the analogues of the YBa-free copperoxide. Our results suggest that the electronic structure of the symmetrically F-substituted or F-added compound is closer to that of the oxygen-deficient superconducting compound than that obtained from unsymmetrical substitution. This applies in particular if O is replaced with in an O(1) site. This suggests that superconductivity is very sensitive to the oxygen content of the $CuO_2$ layers.