Interpretation of EXAFS in scheelite-type AWO4 (A = Ca, Sr, Ba) compounds using molecular dynamics simulations

Abstract

In this work we successfully interpret the W L3-edge EXAFS spectra in scheelite-type AWO4 (A = Ca, Sr, Ba) compounds using a combination of classical NVT molecular dynamics (MD) and ab initio multiple-scattering (MS) theory. The configuration-averaged EXAFS spectra show good agreement with our room temperature experimental data supporting the reliability of the developed force-field models. The contributions from all coordination shells up to 6 Å are elucidated. The contribution of the MS effects into the total EXAFS signal in AWO4 compounds is small, being around 10%.