Evaluation of accuracy in the determination of crystal structure factors using large-angle convergent-beam electron diffraction patterns

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2 Citations (Scopus)

Abstract

The accuracy of electron density distribution analysis using large-angle convergent-beam electron diffraction (LACBED) patterns is evaluated for different convergence angles. An orbital ordered state of FeCr2O4 is used as an example of the analysis. Ideal orbital-ordered and non-ordered states are simulated by using orbital scattering factors. LACBED patterns calculated for the orbital-ordered state were used as hypothetical experimental data sets. Electron density distribution of the Fe 3d orbitals has been successfully reconstructed with a higher accuracy from LACBED patterns with convergence angles larger than 15.2 mrad, which is 4 times as large as that for conventional convergent-beam electron diffraction patterns. Excitation of particular Bloch waves with the aid of LACBED patterns has a key role in the accurate analysis of electron density distributions.

Original languageEnglish
Pages (from-to)178-185
Number of pages8
JournalMicroscopy
Volume70
Issue number2
DOIs
Publication statusPublished - 2021 Apr 1

Keywords

  • convergent-beam electron diffraction
  • crystal structure factor
  • electrostatic potential analysis
  • large-angle rocking
  • orbital scattering factor
  • orbital-ordered state

ASJC Scopus subject areas

  • Structural Biology
  • Instrumentation
  • Radiology Nuclear Medicine and imaging

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