Evaluation of accuracy in the determination of crystal structure factors using large-angle convergent-beam electron diffraction patterns
Evaluation of accuracy in the determination of crystal structure factors using large-angle convergent-beam electron diffraction patterns
复制标题
使用大角度会聚束电子衍射图确定晶体结构因素的准确性评估
DOI：
10.1093/jmicro/dfaa041
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发表时间：
2020
期刊：
影响因子：
1.8
通讯作者：
Tsuda Kenji
中科院分区：
文献类型：
--
作者：
Morikawa Daisuke;Tsuda Kenji
对不同会聚角下大角度会聚束电子衍射（LACBED）花样分析电子密度分布的精度进行了评价。以FeCr2O4的轨道有序态为例进行了分析。利用轨道散射因子模拟了理想轨道有序态和无序态。LACBED模式计算的轨道有序状态被用作假设的实验数据集。用会聚角大于15.2mrad的LACBED衍射花样，成功地重建了Fe 3+原子的电子密度分布，其精度是常规会聚束电子衍射花样的4倍。借助LACBED图样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。
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 FeCr2O4is 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 3dorbitals 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.