Theoretical and experimental investigation of the linear optical response of YBa2Cu4O8. The relevance of LDA calculations.

Kircher J., Cardona M., Alouani M., Gopalan S., Jepsen O., Andersen O.K., Kaldis E., Karpinski J., Rusieki S.

The authors report results of ellipsometric measurements of the dielectric tensor of YBa2Cu4O8 as well as calculations employing density functional theory in the local density approximation (LSA). For the computation of the one-electron eigenvalues and states the linear-muffin-tin-orbital method (LMTO) was used. Measured and calculated results show good agreement. In particular, the calculation predicts different band structures for YBa2Cu3O7 and YBa2Cu4O8 in the vicinity of the Fermi energy which lead to significant differences in the optical spectra. One such difference is a region of small epsilon 2 in the near infrared which is a fingerprint of the high (relative to the top of the highest fully occupied band) Fermi energy as compared to the situation in YBa2Cu3O7. Their experimental results confirm the theoretical findings.

Physica C, 200 413-17, 1992.

Max-Planck Institut für Festkörperforschung;
Postfach 80 06 65   D-70506 Stuttgart