Optical properties of UO2 and PuO2

TL;DR

This paper uses first-principles density functional theory calculations to analyze the electronic structure and optical properties of UO2 and PuO2, providing results consistent with experimental data.

Contribution

It presents a comprehensive first-principles study of UO2 and PuO2's electronic and optical properties, including dielectric functions and spectra, using GGA+U calculations.

Findings

Orbital-resolved density of states matches experimental observations.

Optical spectra such as reflectivity and refractive index are accurately reproduced.

Results align well with experimental measurements.

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.