B. Zangger et C. Ambroschdraxl, GEOMETRY-EFFECTS ON THE ELECTRONIC-PROPERTIES OF YBA2CU3O7, Zeitschrift fur Physik. B, Condensed matter, 104(4), 1997, pp. 779-781
We have performed electronic structure calculations for the high T-c c
ompound YBa2Cu3O7 With a 3% reduced unit-cell volume. The effect on ba
nd structure and Fermi surface is investigated. The predominant featur
es are van Hoove singularities at the Fermi level. Keeping the experim
ental lattice parameters, nearly the same effects occur when replacing
the local-density approximation by a generalized gradient correction
scheme.