Optical properties of UO2 and PuO2

Details Optical properties of UO2 and PuO2 Optical properties of UO2 and PuO2

2009-11-19

arxiv.org/abs/0911.3733v1

Journal of Nuclear Materials 400 (2010) 151-156

Physics

Condensed Matter

Strongly Correlated Electrons

6 pages, 4 figures

Scientific paper

10.1016/j.jnucmat.2010.02.024

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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