Ab initio method study of ionic conductor CaF2

CaF
2
, fluorite, is a prime candidate for solid state electrolytes used in batteries could replaced of SiO
2
in metal-oxide semiconductor (MOS) technology. Using Ab initio density functional theory (DFT) method corrected by plane augmented waves (PAW) and ultra soft pseudopotential, the structural, electronic, lattice constant, band gab, density of states in addition to thermal and optical properties have been investigated. The results have a good agreement with the experimental data.