Journal Article
Microscopy and Microanalysis, vol. 20, iss. 3, pp. 784-797, 2014
Authors
Mark P. Oxley, Myron D. Kapetanakis, Micah P. Prange, Maria Varela, Stephen J. Pennycook, Sokrates T. Pantelides
Abstract
AbstractWe present a theoretical framework for calculating probe-position-dependent electron energy-loss near-edge structure for the scanning transmission electron microscope by combining density functional theory with dynamical scattering theory. We show how simpler approaches to calculating near-edge structure fail to include the fundamental physics needed to understand the evolution of near-edge structure as a function of probe position and investigate the dependence of near-edge structure on probe size. It is within this framework that density functional theory should be presented, in order to ensure that variations of near-edge structure are truly due to local electronic structure and how much from the diffraction and focusing of the electron beam.
