  The local electronic structure of Nd2CuO4 is determined from ab-initio
cluster calculations in the framework of density functional theory.
Spin-polarized calculations with different multiplicities enable a detailed
study of the charge and spin density distributions, using clusters that
comprise up to 13 copper atoms in the CuO2plane. Electron doping is simulated
by two different approaches and the resulting changes in the local charge
distribution are studied in detail and compared to the corresponding changes in
hole doped La2CuO4. The electric field gradient (EFG) at the copper nucleus is
investigated in detail and good agreement is found with experimental values. In
particular the drastic reduction of the main component of the EFG in the
electron-doped material with respect to LaCuO4 is explained by a reduction of
the occupancy of the 3d3z^2-r^2 atomic orbital. Furthermore, the chemical
shieldings at the copper nucleus are determined and are compared to results
obtained from NMR measurements. The magnetic hyperfine coupling constants are
determined from the spin density distribution.
