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

Journal Article · Mon Mar 31 00:00:00 EDT 2014 · Microscopy and Microanalysis, 20(3):784-797

DOI:https://doi.org/10.1017/S1431927614000610· OSTI ID:1176842

Oxley, M. P.; Kapetanakis, M. D.; Prange, Micah P.; Varela, M.; Pennycook, Stephen J.; Pantelides, Sokrates T.

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.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1176842
• Report Number(s): PNNL-SA-105397; NN2001000
• Journal Information: Microscopy and Microanalysis, 20(3):784-797, Journal Name: Microscopy and Microanalysis, 20(3):784-797
• Country of Publication: United States
• Language: English