Theoretical analysis of the multiple-scattering contributions to the extended x-ray absorption fine-structure spectra at the barium L(1) and L(3) edges in BaF2

In this work we present a detailed analysis of the extended x-ray absorption finestructure (EXAFS) spectra at the barium L(1) and L(3) edges in BaF2. Single-scattering (SS) and multiple-scattering (MS) contributions to the absorption spectra have been calculated for a unique cluster including contributions from atoms located up to 11 Angstrom from the absorber. The combined analysis of both L(3)- and L(1)-edge EXAFS recorded at room temperature and at T = 10 K leads to the identification of several features appearing in the region extending over 2 and 6 Angstrom(-1) as due to multiple-scattering effects. The contribution of the different MS paths to the EXAFS spectra is analysed carefully as a function of both the type of atom involved in the scattering process and the different MS geometries present in the BaF2 structure.