Optical properties of UO2 and PuO2

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.

6 pages, 4 figures

References in corpus (3)

• Nature of the 5f states in actinide metals
• Electronic structure and ionicity of actinide oxides from first principles calculations
• Stability mechanism of cuboctahedral clusters in UO2: First-principles calculations

Cited by in corpus (9)

• Ground state properties and high pressure behavior of plutonium dioxide: Systematic density functional calculations
• First-principles study of surface properties of PuO2: Effects of thickness and O-vacancy on surface stability and chemical activity
• Towards a first-principles determination of effective Coulomb interactions in correlated electron materials: Role of intershell interactions
• The different roles of Pu-oxide overlayers in the hydrogenation of Pu-metal: An ab initio molecular dynamics study based on vdW-DFT+U
• Optical properties of dense lithium in electride phases by first-principles calculations
• The environmental dependence of redox energetics of PuO2 and α-Pu2O3: A quantitative solution from DFT+U calculations
• Ideal strengths and bonding properties of PuO2 under tension
• Density-functional study of plutonium monoxide monohydride
• Electron correlation and spin-orbit coupling effects in US3 and USe3