Improvement of precision in refinements of structure factors using convergent-beam electron diffraction patterns taken at Bragg-excited conditions

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Abstract

A local structure analysis method based on convergent-beam electron diffraction (CBED) has been used for refining isotropic atomic displacement parameters and five low-order structure factors with sin θ/λ ≤ 0.28 Å-1 of potassium tantalate (KTaO3). Comparison between structure factors determined from CBED patterns taken at the zone-axis (ZA) and Bragg-excited conditions is made in order to discuss their precision and sensitivities. Bragg-excited CBED patterns showed higher precision in the refinement of structure factors than ZA patterns. Consistency between higher precision and sensitivity of the Bragg-excited CBED patterns has been found only for structure factors of the outer zeroth-order Laue-zone reflections with larger reciprocal-lattice vectors. Correlation coefficients among the refined structure factors in the refinement of Bragg-excited patterns are smaller than those of the ZA ones. Such smaller correlation coefficients lead to higher precision in the refinement of structure factors.

Original languageEnglish
Pages (from-to)289-295
Number of pages7
JournalActa Crystallographica Section A: Foundations and Advances
Volume77
DOIs
Publication statusPublished - 2021 Jul 1

Keywords

  • CBED
  • electron density
  • electrostatic potential
  • precision
  • structure factors

ASJC Scopus subject areas

  • Structural Biology
  • Biochemistry
  • Materials Science(all)
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

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