First-principles study of the electronic structure and optical properties of UO2

We present first-principles calculations of the electronic structure and optical properties for UO2 based on density-functional theory using the generalized gradient approximation (GGA). Hubbard U correction is employed to treat the strong correlation 5f electrons. The calculated lattice parameters and band gap are in good agreement with the experimental data. Furthermore, the dielectric function and the optical properties, such as reflectivity, refractive index, extinction coefficient, energy-loss spectrum and absorption coefficient are derived and analyzed. The calculated results are compared with the experimental data from both published literatures and our own results.