用大角度会聚光束电子衍射图测定晶体结构因子的准确性评价

IF 1.8 4区工程技术

Microscopy Pub Date : 2020-11-01 DOI:10.1093/jmicro/dfaa041

Daisuke Morikawa;Kenji Tsuda

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引用次数: 2

摘要

评估了在不同会聚角下使用大角度会聚光束电子衍射（LACBED）图进行电子密度分布分析的准确性。使用FeCr2O4的轨道有序态作为分析的例子。利用轨道散射因子模拟了理想轨道有序态和非有序态。为轨道有序状态计算的LACBED模式被用作假设的实验数据集。从会聚角大于15.2mrad的LACBED图中成功地以更高的精度重建了Fe3d轨道的电子密度分布，这是传统会聚束电子衍射图的4倍。在LACBED模式的帮助下激发特定的布洛赫波在精确分析电子密度分布中起着关键作用。

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

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 FeCr 2 O 4 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.

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来源期刊

Microscopy 工程技术-显微镜技术

自引率

11.10%

发文量

审稿时长

>12 weeks

期刊介绍： Microscopy, previously Journal of Electron Microscopy, promotes research combined with any type of microscopy techniques, applied in life and material sciences. Microscopy is the official journal of the Japanese Society of Microscopy.