Electronic structure and experimental spectra of some rare-earth oxyfluorides

Abstract

The results of electronic structure calculations on LaOF, PrOF, NdOF and EuOF making use of the Xα discrete variational method are presented, together with experimental X-ray photoelectron and emission spectra of these compounds. The MO energy-level diagrams provide a satisfactory semiquantitative interpretation of the experimental XPS, X-ray emission, and luminescence spectra.