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首页> 外文期刊>Zeitschrift fur Naturforschung. A, A journal of physical sciences >A Theoretical Modeling of the Static and Dynamic Polarizability of O~(2-) in Large and Complex Oxides
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A Theoretical Modeling of the Static and Dynamic Polarizability of O~(2-) in Large and Complex Oxides

机译:大和复杂氧化物中O〜(2-)静态和动态极化率的理论模型

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摘要

A time-dependent approach is employed in conjunction with a crystal potential model to study the environment-specific optical linear response of the O~(2-) ions in a number of cubic oxides with varying number of constituents, unit-cell dimension and degree of complexity. It is shown that the static polarizability of the anion may vary significantly depending on the position of the anion within the unit-cell. Due to neglect of overlap compression, our method has limited success in predicting the refractive indices of large crystals of complex structures. For small binary oxides the frequency-dependent polarizability of the O~(2-) ion is found to exhibit the first poles close to the ultraviolet absorption edges ascribed to the lowest excitonic transitions in these crystals.
机译:基于时间的方法与晶体电势模型一起研究了多种立方氧化物中O〜(2-)离子在特定环境下的光学线性响应,这些氧化物具有不同数量的成分,晶胞尺寸和程度的复杂性。结果表明,阴离子的静态极化率可能会根据阴离子在晶胞中的位置而发生显着变化。由于忽略了重叠压缩,我们的方法在预测复杂结构的大晶体的折射率方面的成功有限。对于小型二元氧化物,发现O〜(2-)离子的频率相关极化率显示出第一极点,该极点接近归因于这些晶体中最低激子跃迁的紫外线吸收边缘。

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