Multiple scattering calculations at the oxygen K-edge for SiO2

Abstract

Electron Energy Loss Spectroscopy (EELS) in the STEM is potentially a very powerful technique for studying the structure of materials. The Near Edge Structure (NES) in core loss edges carries information about triplet, and higher order correlation functions and under certain conditions is sensitive to long range atomic correlations. However, since the NES contains strong contributions due to multiple elastic scattering, a simple interpretation in terms of atomic structure is not possible. It is therefore necessary to perform some form of modeling to obtain structural information. One approach to modeling NES is Multiple Scattering (MS) theory.MS calculations have been performed to model the O K-edge ELNES for the α-quartz phase of SiO2 The calculations use a real-space atomic cluster and model the atomic potentials using the Muffin Tin approximation. Effects of the core hole produced upon excitation were accounted for using the (Z+1)* approximation for the excited atom. Energy scales of the calculated data have also been compressed to correct for the energy dependence of the exchange correlation between the photoelectron and the valence electrons which is not accounted for in the calculation.