Geometry effects on the electronic properties of YBa2Cu3O7

Abstract

We have performed electronic structure calculations for the high T c compound YBa2Cu3O7 with a 3% reduced unit-cell volume. The effect on band structure and Fermi surface is investigated. The predominant features are van Hoove singularities at the Fermi level. Keeping the experimental lattice parameters, nearly the same effects occur when replacing the local-density approximation by a generalized gradient correction scheme.