• Investigation of the many-particle spectrum of superconductor YBa2Cu3O7

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    • Keywords


      Many particle spectrum; electronic structure; molecular cluster approach

    • Abstract


      We investigate the electronic structure of superconductor YBa2Cu3O7 through a molecular cluster approach. The calculations are performed self-consistently through a semi-empirical LCAO technique, and correlation effects are taken into account by a configuration interaction procedure (INDO-CI). Our results for the larger clusters yield a density of states (in the valence band) that is in good agreement with the experimental data. We obtain for the ground-state a strongp-d covalency, resulting in a width of around 8 eV for the valence band. The interactions of Cu(1) and (2) with O(1),(2),(3) and (4) are analysed, showing how hybridization occurs. In all cases we calculate the Mott-Hubbard energy U taking into account many-body effects.

    • Author Affiliations


      G A R Lima1 A Fazzio1 R Mota1 2

      1. Instituto de Fisica da Universidade de São Paulo, CP 20516, São Paulo, SP - 01498, Brazil
      2. Departamento de Fisica-UFSM, Santa Maria, RS - 97119, Brazil
    • Dates

  • Bulletin of Materials Science | News

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      Posted on July 25, 2019

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