AB-INITIO CALCULATIONS OF SUPERCONDUCTING PROPERTIES OF YBa2Cu3O7

Abstract

We present ab-initio calculations for the electronic structure and superconducting properties of YBa 2 Cu 3 O 7 (YBCO). The electronic structure was calculated using a self-consistent ab-initio LCAO method. We solved the anisotropic Eliashberg gap equation numerically. The strong coupling of the high energy optical phonons around 60-73 meV, with the electrons at the Fermi surface, leads to a high Tc in YBCO. The calculated Tc is about 89 K for μ*=0.1. The good agreement of the calculated results with experimental measurements and the ab-initio nature of the calculations support the scenario of an anisotropic s-wave superconductor for YBCO.