First principles investigation of the electronic and optical properties of SnF3 as a valence-skipping compound

Valence-skipping materials are a good candidate for high Tc and low anisotropy due to their large attractive interaction at the site of valence-skip atom. In the present study, electronic structure of a promising candidate of valence skipping compound SnF3 is calculated. Some electronic and optical properties of SnF3 structure such as density of states, electron density, band structure and dielectric function are calculated based on density functional theory approach. Performed calculations show that the most of the states in SnF3 structure arise from p-orbitals of F atom, and the difference in the density of the states for Sn atoms at different sites causes the valence-skipping property and charge-density wave. Results show that this structure is a semiconductor with an indirect energy band of about 3 eV. Calculated static refractive index for this structure is 1.58.