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Raman scattering efficiency in LiTaO_3 and LiNbO_3 crystals

机译:LiTaO_3和LiNbO_3晶体中的拉曼散射效率

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摘要

LiTaO_3 and LiNbO_3 crystals are investigated here in a combined experimental and theoretical study that uses Raman spectroscopy in a complete set of scattering geometries and corresponding density-functional theory calculations to provide microscopic information on their vibrational properties. The Raman scattering efficiency is computed from first principles in order to univocally assign the measured Raman peaks to the calculated eigenvectors. Measured and calculated Raman spectra are shown to be in qualitative agreement and confirm the mode assignment by Margueron et al. [J. Appl. Phys. 111, 104105 (2012)], thus finally settling a long debate. While the two crystals show rather similar vibrational properties overall, the E-TO_9 mode is markedly different in the two oxides. The deviations are explained by a different anion-cation bond type in LiTaO_3 and LiNbO_3 crystals.
机译:本文在结合实验和理论研究的基础上研究了LiTaO_3和LiNbO_3晶体,该研究在完整的散射几何体中使用拉曼光谱法和相应的密度泛函理论计算来提供有关其振动特性的微观信息。从第一原理计算拉曼散射效率,以便将测量的拉曼峰唯一地分配给计算的特征向量。测量和计算的拉曼光谱显示出定性一致性,并证实了Margueron等人的模式分配。 [J.应用物理111,104105(2012)],从而最终解决了漫长的辩论。虽然两种晶体总体上显示出相当相似的振动特性,但两种氧化物的E-TO_9模式却明显不同。偏差是由LiTaO_3和LiNbO_3晶体中不同的阴离子-阳离子键类型解释的。

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