Abstract
Using an extended Hubbard model, we calculate the many-body states of varioustransition-metal (TM) ions in the full spherical symmetry, thus accounting for theelectronic correlations in TM oxides (TMOs). The influence of the symmetry of the bulk(cubic) crystal and of an (001) surface is described by a ligand-field procedure. The Slaterintegrals are fitted to gas phase data, EELS experiments, and low-lying states from abinitio theory. We present spectra of second harmonic generation from the bulk states andfrom the (001) surfaces.
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