The electronic and optical properties of cubic fluorite structure PbF2 were calculated by the plane wave pseudopotential method within the density functional theory. The calculated equilibrium lattice constant a and bulk modulus B0 are in reasonable agreement with the available experimental and other calculated results. The band structure shows that the PbF2 is a direct band gap insulator. The band gap is 4.41eV. The Mulliken population analysis was performed. It is indicated that the charge transfer is from Pb to F, most of the charges are populated in the Pb–F bond direction, and a mixture of covalent and weak ionic chemical bonding exists in PbF2. Furthermore, in order to understand the optical properties of PbF2, the dielectric function, absorption coefficient, complex refractive index, electronic energy loss spectroscopy and optical reflectivity were calculated. It is found that the main absorption parts locate at the UV region for PbF2, and PbF2 will be work excellent in the UV region as an optical material.
