The electronic structure and optical properties of plutonium dioxide were calculated using the generalized gradient approximation with a Hubbard parameter U(GGA+U) for considering the strong coulomb correlation between localized Pu 5f electrons based on the first-principles density functional theory. The calculated results show that PuO_2 is a semiconductor material with the band gap of 1.8 eV, which is in good agreement with the corresponding experimental data. Furthermore, the dielectric function, reflectivity, refractive index, and extinction coefficient were calculated and analyzed using the Kramers–Kronig relationship for PuO_2. The calculated results were compared with the experimental data from the published literature.
We perform first-principles calculations of the lattice constants,elastic constants,and optical properties for alphaand gamma-uranium based on the ultra-soft pseudopotential method.Lattice constants and equilibrium atomic volume are consistent pretty well with the experimental results.Some difference exists between our calculated elastic constants and the experimental data.Based on the satisfactory ground state electronic structure calculations,the optical conductivity,dielectric function,refractive index,and extinction coefficients are also obtained.These calculated optical properties are compared with our results and other published experimental data.
