Abstract: | We report on ab-initio frozen-phonon calculations for the five A1g
Raman-active-modes of YBa2Cu3O7 atq=0. The determination of the equilibrium positions of the atoms Ba, Cu(2), O(2), O(3), O(4) as well as of phonon frequencies
and respective eigenvectors is based on the calculation of atomic forces within the LAPW-method. The general agreement between
our results and experimental structural data and phonon frequencies is good. Deviations are discussed in connection with the
local-density approximation. |