Investigation of the Fluoroperovskite LiBaF3, Examining the Optical, Elastic, Electronic and Structural Properties: DFT Study.

Abstract

The Structural, electronic, elastic and optical properties of the fluoroperovskite LiBAF₃ are obtained using the plane-wave pseudopotential implementation of the PWscf code method in the framework of density functional theory (DFT), with the local density approximation (LDA) and the generalized gradient approximation (GGA). The result shows LiBAF3 compound has a direct band gap with 6.7eV and 6.5eV using PBE-GGA and PBEsol-GGA respectively. It satisfies the Born’s stability condition and thus implies the compound is stable. Refractive index, coefficient of extinction and dielectric function have all been computed. From the estimations, the material has a brittle feature. The values gotten are in close agreement with related works and further investigation can be done using other exchange correlation functional.