title: Simulation of probe position-dependent electron energy-loss fine structure.
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.
authors.affiliation: 1Department of Physics and Astronomy,Vanderbilt University,Nashville,Tennessee 37235,USA.
authors.forename: Mark P
authors.initials: MP
authors.lastname: Oxley
authors.affiliation: 1Department of Physics and Astronomy,Vanderbilt University,Nashville,Tennessee 37235,USA.
authors.forename: Myron D
authors.initials: MD
authors.lastname: Kapetanakis
authors.affiliation: 1Department of Physics and Astronomy,Vanderbilt University,Nashville,Tennessee 37235,USA.
authors.forename: Micah P
authors.initials: MP
authors.lastname: Prange
authors.affiliation: 2Materials Science and Technology Division,Oak Ridge National Laboratory,Oak Ridge,Tennessee 37831,USA.
authors.forename: Maria
authors.initials: M
authors.lastname: Varela
authors.affiliation: 2Materials Science and Technology Division,Oak Ridge National Laboratory,Oak Ridge,Tennessee 37831,USA.
authors.forename: Stephen J
authors.initials: SJ
authors.lastname: Pennycook
authors.affiliation: 1Department of Physics and Astronomy,Vanderbilt University,Nashville,Tennessee 37235,USA.
authors.forename: Sokrates T
authors.initials: ST
authors.lastname: Pantelides
mesh_terms: D007091:Image Processing, Computer-Assisted / Q000379:methods*; D017348:Microscopy, Electron, Scanning Transmission / Q000379:methods*; D008962:Models, Theoretical; D010087:Oxides / Q000032:analysis; D046590:Spectroscopy, Electron Energy-Loss; D013324:Strontium / Q000032:analysis; D014025:Titanium / Q000032:analysis
chemical_list: D010087:Oxides; D014025:Titanium; C119252:strontium titanium oxide; D013324:Strontium