Abstract
The electronic structure of high-Tc copper based superconductors has been studied using the quasirelativistic INDO molecular orbital method. Model clusters of YBa2Cu3O y systems have been investigated fory ranging between 6·0 and 7·0. Monomeric units [Ba8Cu3O x ] q and [Y4Ba8Cu4O x ] q , dimeric units [Ba12Cu6O x ] q and [Y6Ba12Cu8O x ] q as well as tetrameric units [Ba18Cu12O x ] q over 300 valence orbitals have been studied. From the set of occupied molecular orbitals the density of states (DOS) function has been calculated along with its d-orbital projection. The highest occupied molecular orbitals cover the oxygen p-band whereas the copper d-band lies at lower energies. Superconducting phase models (y=6·75 to 7·0) have a higher d-DOS function at higher energies with respect to the non-superconducting phase (y=6·0).
Published Version
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