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Optical properties of UO2 and PuO2

Authors
  • hongliang), hl shi (shi
  • mingfu), mf chu (chu
  • ping), p zhang (zhang
Publication Date
Jan 01, 2010
Source
Knowledge Repository of SEMI,CAS
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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) + U scheme. The main features in orbital-resolved partial density of states for occupied f and p orbitals, unoccupied 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 with the available experiments.

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