  We present the results of first-principles cluster calculations of the
electronic structure of La_2CuO_4. Several clusters containing up to nine
copper atoms embedded in a background potential were investigated.
Spin-polarized calculations were performed both at the Hartree-Fock level and
with density functional methods with generalized gradient corrections to the
local density approximation. The distinct results for the electronic structure
obtained with these two methods are discussed. The dependence of the
electric-field gradients at the Cu and the O sites on the cluster size is
studied and the results are compared to experiments. The magnetic hyperfine
coupling parameters are carefully examined. Special attention is given to a
quantitative determination of on-site and transferred hyperfine fields. We
provide a detailed analysis that compares the hyperfine fields obtained for
various cluster sizes with results from additional calculations of spin states
with different multiplicities. From this we conclude that hyperfine couplings
are mainly transferred from nearest neighbor Cu^{2+} ions and that
contributions from further distant neighbors are marginal. The mechanisms
giving rise to transfer of spin density are worked out. Assuming conventional
values for the spin-orbit coupling, the total calculated hyperfine interaction
parameters are compared to informations from experiments.

Superconductivity