论文标题
Yttrium oxyhydrides的光学特性：与实验的比较分析
Optical properties of yttrium oxyhydrides: A comparative analysis with experiment
论文作者
论文摘要
基于计算模拟的结果，该研究介绍了广泛的电子和光学特性，这些特性对于Yttrium oxyhydride，Y4H10O和YHO的两个最稳定的组成是典型的。重点放在不同结构相的薄膜的特征上。在传统方案中推导和分析了宏观光学特性，该方案利用了折射率，吸收，透射率和反射率光谱的知识。我们的主要目标是两个方面：首先，为各种单相和双相氧化物组合物提供光谱的建模和描述，其次是进行比较分析，该分析足以解释实验测量的透射光谱的特征。在非线性光学的背景下，对于Y4H10O的P-43M非中心对称立方结构，我们评估了二阶易感性$χ^{（2）}（2Ω）$的频率曲线，并表明Y4H10O可能表现出相当大的光学非线性。
Based on the results of computational simulations, the research addresses a broad range of electronic and optical properties which are typical for two most stable compositions of the yttrium oxyhydride, Y4H10O and YHO. Emphasis was placed on characteristics of thin films of different structural phases. Macroscopic optical properties were deduced and analyzed within the conventional scheme that utilizes the knowledge of refractive index, absorption, transmittance and reflectance spectra. Our major goal was two-fold: First, to provide modeling and description of optical spectra for various single- and bi-phase oxyhydride compositions, and second, to conduct comparative analysis that would be powerful enough to explain the features of the experimentally measured transmittance spectra. In the context of nonlinear optics, for the P-43m noncentrosymmetric cubic structure of Y4H10O we evaluated a frequency profile of the second-order susceptibility $χ^{(2)}(2ω)$ and showed that the bulk Y4H10O may exhibit a rather considerable optical nonlinearity.
