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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Joint experimental and theoretical analysis of order-disorder effects in cubic BaZrO_3 assembled nanoparticles under decaoctahedral shape
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Joint experimental and theoretical analysis of order-disorder effects in cubic BaZrO_3 assembled nanoparticles under decaoctahedral shape

机译：十面体形状下立方BaZrO_3组装纳米粒子有序无序效应的联合实验和理论分析

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摘要

Periodic first-principles calculations based on density functional theory at the B3LYP level has been carried out to investigate the photoluminescence (PL) emission of BaZrO_3 assembled nanoparticles at room temperature. The defect created in the nanocrystals and their resultant electronic features lead to a diversification of electronic recombination within the BaZrO _3 band gap. Its optical phenomena are discussed in the light of photoluminescence emission at the green yellow region around 570 nm. The theoretical model for displaced atoms and/or angular changes leads to the breaking of the local symmetry, which is based on the refined structure provided by Rietveld methodology. For each situation a band structure, charge mapping, and density of states were built and analyzed. X-ray diffraction (XRD) patterns, UV vis measurements, and field emission scanning electron microscopy (FE-SEM) images are essential for a full evaluation of the crystal structure and morphology.
机译：已经进行了基于密度泛函理论在B3LYP级别的定期第一性原理计算，以研究BaZrO_3组装的纳米颗粒在室温下的光致发光（PL）发射。纳米晶体中产生的缺陷及其产生的电子特征导致BaZrO _3带隙内电子复合的多样化。在570nm附近的绿色黄色区域的光致发光发射中讨论了其光学现象。基于Rietveld方法提供的精确结构，用于置换原子和/或角度变化的理论模型会导致局部对称性的破坏。对于每种情况，建立并分析了能带结构，电荷映射和状态密度。 X射线衍射（XRD）模式，UV可见光测量和场发射扫描电子显微镜（FE-SEM）图像对于全面评估晶体结构和形态至关重要。

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