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. © 2007 American Institute of Physics [ABSTRACT FROM AUTHOR]