Portal de Periódicos da CAPES

Artigo Produção Nacional Revisado por pares

BIBTEX RIS

Theoretical investigation of the optical spectra of superconducting YBa2Cu3O7

1991; Elsevier BV; Volume: 78; Issue: 2 Linguagem: Inglês

10.1016/0038-1098(91)90259-x

1879-2766

G A R Lima, A. Fazzio, R. Mota,

Advanced Condensed Matter Physics

A molecular cluster approach is used to investigate the optical spectrum of superconducting YBa2Cu3O7. The calculations are performed through a semiempirical LCAO technique and correlation effects are taken into account by a configuration interaction procedure (INDO/CI). In selected clusters, representing planes and chains, four characteristic optical transitions are obtained: around 0.6, 1.4, 2.4 and 5.0 eV. These values are in good agreement with experimental data and our calculations help to elucidate the origin of the corresponding peaks in the optical spectrum. In particular, we find that none of the transitions should be assigned to pure intra-d excitations at Cu sites.