UO2和PuO2的光学性质
Optical properties of UO2 and PuO2
摘要：
基于密度泛函理论，采用广义梯度近似（GGA）+ \emph{U}方案，对UO2和PuO2的电子结构和光学性质进行了第一性原理计算.与实验观测相比，轨道分辨的部分态密度的主要特征被很好地再现了占据的\emph{f}和\emph{p}轨道，未占据的\emph{d}轨道和相关的间隙。基于令人满意的基态电子结构计算，得到了反射率、吸收系数、能量损失和折射率谱。这些结果与实验结果吻合得很好。
英文摘要：
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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