Abstract:We have studied the electronic properties of cubical perovskite BaLiF 3 , by using the first principles method within the full potential linearized augmented plane wave (FP-LAPW). Here the exchange correlation effects are included through the generalized gradient approximation (GGA) exchange potential on the basis of density functional theory (DFT). The calculated structural properties such as equilibrium lattice constant, the bulk modulus and its pressure derivative are in agreement with the published results of other authors. We have found that the band gap of BaLiF 3 is 6.8 eV which indicates that the insulating behavior perovskite BaLiF 3 .

Materials with perovskite crystal structure represent an interesting class of materials which, due to their simple structures and unique electronic and dielectric properties, has a great potential for applications in various technological fields, such as mechanical, electro-optic and semiconducting. We perform calculation of density of states (DOS) and band structures for fluoride perovskite like RbMgF 3 using the full potential linearized augmented plane wave (FP-LAPW) method. To calculate the electronic properties, the exchangecorrelation potential has been applied by using the generalized gradient approximation (GGA). From the calculation the lattice parameter of RbMgF 3 found to be 4.139 Å. The band gap of RbMgF 3 through the electron energy bands by GGA is obtained as 7.6 eV showing insulating behavior which is in good agreement with the available experimental data as well as previously calculated results.

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