First principle study of electronic and optical properties of CeF[sub 3] compound

Abstract

We report the electronic structure and optical properties of CeF3 compound. Our calculations are based on density functional theory (DFT) using the full potential linearized augmented plane wave (FPLAPW) method with the inclusion of spin orbit coupling. We employed the local spin density approximation (LSDA) and Coulomb-corrected local spin density approximation, known for treating the highly correlated 4f electrons properly, is able to reproduce the correct insulating ground state. We find that LSDA + U approximation, known for treating the highly correlated 4f electrons properly, is able to reproduce the correct insulating ground state. Interestingly, however, we do not find any significant differences in the optical properties calculated using LSDA and LSDA + U suggesting that the 4f electrons do not play a decisive role in the optical properties of these compounds. The reflectivity for CeF3 compound stays low till ∼7 eV which is consistent with their large energy gap. The calculated energy gap is in good agreement with experiments.