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

Published online by Cambridge University Press:  31 March 2014

Mark P. Oxley ,
Myron D. Kapetanakis ,
Micah P. Prange ,
Maria Varela ,
Stephen J. Pennycook  and
Sokrates T. Pantelides
Mark P. Oxley*
Affiliation:
Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, USA Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA
Myron D. Kapetanakis
Affiliation:
Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, USA
Micah P. Prange
Affiliation:
Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, USA Fundamental and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, WA 99354, USA
Maria Varela
Affiliation:
Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA Departamento de Física Aplicada III & Instituto Pluridisciplinar, Universidad Complutense de Madrid, Spain
Stephen J. Pennycook
Affiliation:
Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, USA Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA
Sokrates T. Pantelides
Affiliation:
Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, USA Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA Department of Electrical Engineering and Computer Science, Vanderbilt University, Nashville, Tennessee 37235, USA
*
*Corresponding author. [email protected]
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Abstract

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.

Keywords

STEMELNESDFTdynamical electron scattering
Type
EDGE Special Issue
Information
Microscopy and Microanalysis , Volume 20 , Issue 3 , June 2014 , pp. 784 - 797
Copyright
© Microscopy Society of America 2014 

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