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Simulation of Probe Position-Dependent Electron Energy-Loss Fine Structure

  • Mark P. Oxley (a1) (a2), Myron D. Kapetanakis (a1), Micah P. Prange (a1) (a3), Maria Varela (a2) (a4), Stephen J. Pennycook (a1) (a2) and Sokrates T. Pantelides (a1) (a2) (a5)...


We 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.


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