Review of methods for calculating near edge structure

Peter Rez, J. Bruley, P. Brohan, M. Payne, Laurence Garvie

Research output: Contribution to journalArticle

75 Citations (Scopus)

Abstract

Electron energy loss inner shell near edge structures within about 30 eV of threshold can give information on charge redistribution, conduction band changes, coordination and structure changes on a local scale. A theoretical understanding is necessary to go beyond empirical rules based on fingerprinting. All approaches to near edge structure calculation in solids are derived from various band theory methods with varying degrees of approximation. There is a place for theories based on simple physical ideas as well as large sophisticated calculations. In many oxides estimates of the number of peaks and their positions can be based on an extension of single scattering EXAFS theory to include strong second order intrashell scattering. These effects will be illustrated in MgO and NiO. In other cases it is necessary to use band structure calculations to give either projected densities of states or wave functions from which matrix elements can be calculated directly. Examples of this approach will show results of calculations for Si, diamond and SiC using the Cambridge plane wave pseudopotential code (CASTEP).

Original languageEnglish (US)
Pages (from-to)159-167
Number of pages9
JournalUltramicroscopy
Volume59
Issue number1-4
DOIs
StatePublished - 1995

Fingerprint

Scattering
Diamond
Wave functions
Conduction bands
scattering
Band structure
Oxides
pseudopotentials
Diamonds
Energy dissipation
conduction bands
plane waves
energy dissipation
diamonds
wave functions
electron energy
thresholds
oxides
Electrons
estimates

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Instrumentation
  • Atomic and Molecular Physics, and Optics
  • Materials Science(all)

Cite this

Review of methods for calculating near edge structure. / Rez, Peter; Bruley, J.; Brohan, P.; Payne, M.; Garvie, Laurence.

In: Ultramicroscopy, Vol. 59, No. 1-4, 1995, p. 159-167.

Research output: Contribution to journalArticle

Rez, Peter ; Bruley, J. ; Brohan, P. ; Payne, M. ; Garvie, Laurence. / Review of methods for calculating near edge structure. In: Ultramicroscopy. 1995 ; Vol. 59, No. 1-4. pp. 159-167.
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