Bandstructure approach to near edge structure

Anthony Paxton, Marty Gregg, A.J. Craven, D. McComb

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

We review the current state of the art in EELS fingerprinting by computer simulation, focusing on the bandstructure approach to the problem. Currently calculations are made using a one electron theory, but we describe in principle the way to go beyond this to include final state effects. We include these effects within the one electron framework using the Slater transition state formula and assess the errors involved. Two examples are then given which illustrate the use of the one electron approximation within density functional theory. Our approach is to combine predicted atomic structure with predicted electronic structure to assist in fingerprinting of complex crystal structures.
Original languageEnglish
Pages (from-to)35-44
Number of pages10
JournalJournal of Microscopy
Volume210
Issue number1
DOIs
Publication statusPublished - 01 Apr 2003

ASJC Scopus subject areas

  • Instrumentation

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