First principles calculations of structural, electronic and optical properties of BaLiF3

Abstract Structural and electronic parameters of the perovskite BaLiF3 are obtained from density functional theory using the full-potential linearized augmented plane wave method (FP-LAPW) within the local density and the generalized gradient approximations. Detailed comparisons are made with the existing measured values and with results obtained in previous theoretical studies and with experimental measurements. The calculated band structure shows a direct band gap ( Γ – Γ ). The contribution of the different bands was analyzed from total and partial density of states curves. We have presented the assignment of the different optical transitions existing in BaLiF3 from the imaginary part of the dielectric function spectra with respect to their correspondence in the electronic band. Finally we have presented a theoretical study of the high hydrostatic pressure dependence of the electronic properties of perovskite BaLiF3.