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In silico Raman spectroscopy of YAlO3 single-crystalline film.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy ( IF 4.3 ) Pub Date : 2020-02-05 , DOI: 10.1016/j.saa.2020.118111 Wioletta Dewo 1 , Katarzyna Łuczyńska 2 , Yuriy Zorenko 3 , Vitaliy Gorbenko 3 , Kacper Drużbicki 2 , Tomasz Runka 1
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy ( IF 4.3 ) Pub Date : 2020-02-05 , DOI: 10.1016/j.saa.2020.118111 Wioletta Dewo 1 , Katarzyna Łuczyńska 2 , Yuriy Zorenko 3 , Vitaliy Gorbenko 3 , Kacper Drużbicki 2 , Tomasz Runka 1
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The Raman response of the YAlO3 (YAP) perovskite is modeled by means of periodic density functional theory. A number of different approximations to the exchange-correlation functional are benchmarked against the structural and spectroscopic data as imposing all-electron Gaussian-type basis sets. The WC1LYP functional was found to be superior, particularly outperforming other tested approaches in the prediction of the local structure of the AlO subunits, which reflects in the observed lattice-dynamics. The Raman response is further decomposed into the directional spectra, which are due to different components of the polarizability tensor, and confronted with the experimental Raman spectra, recorded in different scattering geometries of the single-crystalline film of YAP. The in silico lattice dynamics provides the unequivocal assignment of the observed bands with an excellent match to the experimental spectra, allowing for a complete analysis of the underlying phonon modes in terms of their energy, symmetry and the directional activity. The presented analysis serves as a high-quality reference, potentially useful in the future studies of other YAP materials, where Raman spectroscopy along with the X-Ray diffraction is the first method of choice.
中文翻译：
YAlO3单晶膜的计算机拉曼光谱。
利用周期密度泛函理论对YAlO3（YAP）钙钛矿的拉曼响应进行建模。作为强加全电子高斯型基集，针对结构和光谱数据对交换相关函数的许多不同近似进行了基准测试。发现WC1LYP的功能优越，特别是在预测AlO亚基的局部结构方面表现优于其他测试方法，这反映在观察到的晶格动力学方面。由于极化率张量的不同分量，拉曼响应进一步分解为定向光谱，并与实验拉曼光谱相对，记录在YAP单晶膜的不同散射几何形状中。硅晶格动力学为观察到的谱带提供了明确的分配，并与实验光谱非常匹配，从而可以根据其能量，对称性和方向性对声子模态进行完整的分析。提出的分析可作为一种高质量的参考，可能在其他YAP材料的未来研究中有用，拉曼光谱法和X射线衍射是首选的方法。
更新日期：2020-02-06
中文翻译：
YAlO3单晶膜的计算机拉曼光谱。
利用周期密度泛函理论对YAlO3（YAP）钙钛矿的拉曼响应进行建模。作为强加全电子高斯型基集，针对结构和光谱数据对交换相关函数的许多不同近似进行了基准测试。发现WC1LYP的功能优越，特别是在预测AlO亚基的局部结构方面表现优于其他测试方法，这反映在观察到的晶格动力学方面。由于极化率张量的不同分量，拉曼响应进一步分解为定向光谱，并与实验拉曼光谱相对，记录在YAP单晶膜的不同散射几何形状中。硅晶格动力学为观察到的谱带提供了明确的分配，并与实验光谱非常匹配，从而可以根据其能量，对称性和方向性对声子模态进行完整的分析。提出的分析可作为一种高质量的参考，可能在其他YAP材料的未来研究中有用，拉曼光谱法和X射线衍射是首选的方法。
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