Theoretical analysis of the X-ray absorption near edge structure at the barium L(1,3)-edges of BaF2

In this work we present the analysis of the X-ray absorption spectra at the barium L(1) and L(3)-edges in BaF2. The analysis has been carried out by comparison of the experimental spectra to several theoretical calculations based on multiple-scattering theory. The effects of the cluster-size, exchange-correlation potential and the role of the final state potential needed in reproducing all the experimental XANES features are discussed. The good agreement between the theoretical computations and the experimental data allows us to single out the multiple-scattering origin of the different features appearing in the region extending over 2 and 6 Angstrom(-1) in the XANES spectra at both the L(1)- and L(3)-edges. Copyright (C) 1996 Published by Elsevier Science Ltd