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Evaluation of accuracy in the determination of crystal structure factors using large-angle convergent-beam electron diffraction patterns
Microscopy ( IF 1.8 ) Pub Date : 2020-07-21 , DOI: 10.1093/jmicro/dfaa041
Daisuke Morikawa 1 , Kenji Tsuda 2
Affiliation  

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 for the accurate analysis of electron density distributions.

中文翻译:

使用大角度会聚束电子衍射图案测定晶体结构因素的准确性评估

使用大角度会聚束电子衍射 (LACBED) 图案对不同会聚角的电子密度分布分析的准确性进行评估。FeCr2O4 的轨道有序状态用作分析的示例。使用轨道散射因子模拟理想的轨道有序和无序状态。为轨道有序状态计算的 LACBED 模式用作假设的实验数据集。Fe 3d 轨道的电子密度分布已经成功地从 LACBED 图案中以更高的精度成功重建,会聚角大于 15.2 mrad,是传统会聚束电子衍射图案的 4 倍。
更新日期:2020-07-21
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