Abstract
The valence bands of and , were studied by x-ray-photoemission spectroscopy (XPS) and interpreted utilizing a complete-neglect-of-differential-overlap self-consistent-field molecular-orbital(MO) formalism. The upper valence band originates almost entirely from electrons, and the lower mostly from electrons. A mixing of nonbonding and bonding -derived levels occurs, even within the first x-ray-photoemission peak. These results differ from the origins of peaks in XPS spectra proposed for similar materials in the literature. In addition, the self-consistent-field MO computation agrees with the XPS data to a much greater degree than the results of previous MO calculations.
- Received 23 December 1974
DOI:https://doi.org/10.1103/PhysRevB.12.725
©1975 American Physical Society