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 -