Optical properties of UO2 and PuO2 - Condensed Matter > Strongly Correlated ElectronsReport as inadecuate




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Abstract: We perform first-principles calculations of electronic structure and opticalproperties for UO2 and PuO2 based on the density functional theory using thegeneralized gradient approximation GGA+\emph{U} scheme. The main features inorbital-resolved partial density of states for occupied \emph{f} and \emph{p}orbitals, unoccupied \emph{d} orbitals, and related gaps are well reproducedcompared to experimental observations. Based on the satisfactory ground-stateelectronic structure calculations, the dynamical dielectric function andrelated optical spectra, i.e., the reflectivity, adsorption coefficient,energy-loss, and refractive index spectrum, are obtained. These results areconsistent well with the attainable experiments.



Author: Hongliang Shi, Mingfu Chu, Ping Zhang

Source: https://arxiv.org/







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