Study of Electronic Properties of Fluoride Perovskite BaLiF3 Using FP-LAPW Method

Abstract

We have studied the electronic properties of cubical perovskite BaLiF3, 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 BaLiF3 is 6.8 eV which indicates that the insulating behavior perovskite BaLiF3.