Mg K-Edge XANES Spectra in Crystals and Oxide Glasses: Experimental vs. Theoretical Approaches

Experimental Mg K‐edge XANES spectra were obtained for crystals and synthetic glasses. To interpret the experiments, two different ab initio XANES calculation methods were employed. The first one is based on multiple‐scattering calculations and muffin‐tin potentials (FEFF package). The second uses a plane‐wave basis set, norm‐conserving pseudo‐potentials, periodic boundary conditions. The resulting calculations for reference models with three different Mg coordinations are used to derive the best way to analyze the experimental XANES spectra for the glasses.