Photoemission, inverse photoemission and X-ray emission spectra have been calculated using results of a highly precise local density energy band study. Compared to experiment, we find a shift of ∼2 eV to higher binding energy for the Cu-d and the O-pπ bonding states. This shift is attributed to the lack of metallic screening for the Cu-d holes which leaves only charge transfer screening by O ligand electrons. The larger shift of the O-pπ states close to EF compared to those lying lower in energy is attributed to different degrees of localization. By contrast, the lower lying O-pσ bonding states, which show greater itinerant character than the higher lying pπ states, are less affected by relaxation effects.
ASJC Scopus subject areas
- Physics and Astronomy(all)