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arXiv · 0911.3733

Optical properties of UO2 and PuO2

Hongliang Shi·Mingfu Chu·Ping Zhang
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Abstract

We perform first-principles calculations of electronic structure and optical properties for UO2 and PuO2 based on the density functional theory using the generalized gradient approximation (GGA)+\emph{U} scheme. The main features in orbital-resolved partial density of states for occupied \emph{f} and \emph{p} orbitals, unoccupied \emph{d} orbitals, and related gaps are well reproduced compared to experimental observations. Based on the satisfactory ground-state electronic structure calculations, the dynamical dielectric function and related optical spectra, i.e., the reflectivity, adsorption coefficient, energy-loss, and refractive index spectrum, are obtained. These results are consistent well with the attainable experiments.

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Hongliang Shi, Mingfu Chu, Ping Zhang. 2009-11-19. Optical properties of UO2 and PuO2. https://doi.org/10.1016/j.jnucmat.2010.02.024

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