First-principles study of electronic and optical properties of cubic perovskite CsSrF3

Abstract

We present first principles calculations of the electronic, structural and optical properties of the cubic perovskite CsSrF3 by using the full potential linearized augmented plane wave (FP-LAPW) plus local orbitals method with generalized gradient approximation (GGA) in the frame work of density functional theory. The calculated lattice constant is in a good agreement with the experimental result. The electronic band structure shows that the fundamental band gap is wide and direct at Γ point. The contribution of the different bands was analyzed from the total and partial density of states curves. The charge density plots show strong ionic bonding in Cs-F, ionic and weak covalent bonding between Sr and F. The calculated optical spectra viz., the dielectric function, optical reflectivity, absorption coefficient, real part of optical conductivity, refractive index, extinction coefficient and electron energy loss, are presented for the energy range of 0–30 eV.