Abstract
A time-dependent approach is employed in conjunction with a crystal potential model to study the environment-specific optical linear response of the O2- 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 O2- ion is found to exhibit the first poles close to the ultraviolet absorption edges ascribed to the lowest excitonic transitions in these crystals.
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