TY - JOUR

T1 - Evaluation of accuracy in the determination of crystal structure factors using large-angle convergent-beam electron diffraction patterns

AU - Morikawa, Daisuke

AU - Tsuda, Kenji

N1 - Publisher Copyright:
© 2020 The Author(s).

PY - 2021/4/1

Y1 - 2021/4/1

N2 - 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.

AB - 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.

KW - convergent-beam electron diffraction

KW - crystal structure factor

KW - electrostatic potential analysis

KW - large-angle rocking

KW - orbital scattering factor

KW - orbital-ordered state

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U2 - 10.1093/jmicro/dfaa041

DO - 10.1093/jmicro/dfaa041

M3 - Article

C2 - 32691038

AN - SCOPUS:85101905135

VL - 70

SP - 178

EP - 185

JO - Microscopy (Oxford, England)

JF - Microscopy (Oxford, England)

SN - 2050-5698

IS - 2

ER -