Density Dependent Exchange Correlation Potentials Derived from High Accurate First-Principles Calculation of AF2 (A=Sr, Ca, and Ba) Fluorine: GGA via mBJ-TB-GGA Approaches
The alkaline earth fluorides are promising candidates for solid state materials, they are characterized by their wide gaps. In addition it possesses several uniques properties such as: high resistivity, an ionic conductivity and intrinsic optical properties. The ground states properties systems of SrF2, CaF2 and BaF2 fluorine in the fuorite phase (Fm-3m) are theoretically investigated and reported within different approachs by combining available experimental measurements from the current first-principles calculations. A new potential energy function of fluorine materials has been determined via the density functional theory DFT with the implementation of generalized gradient approximation (GGA) and Modified Becke-Johnson (TB-mBJ) as coupled with (GGA) approach. The calculated equilibrium lattice constants and the bulk modulus are in good agreement with the experimental results. All the fluorines system investigated here are found to be an indirect band gap insulator. These materials are good candidate for several technological application: many optical devices are made from fluoride or are coated with fluoride films.
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