LAUSR

Abstract The electronic and optical properties of intermetallic compound BaSn3 are investigated at high pressure from the first principles density functional theory calculations using the plane-wave pseudo-potential method within generalized gradient approximations in the forms of PBEsol (PBEsol-GGA). Furthermore, the electronic properties such as band structure, the total and partial densities of states have been computed and assessed in comparison with the existing studies. Meanwhile, the calculated band structures demonstrate that this compound has a metallic character. In addition to that, the electronic structures were discussed to reveal the bonding characteristics, and the electronic charge density plots show the presence of covalent with partial ionic bonding in this compound. On the other hand, an accurate calculation of frequency-dependent polarized optical functions (including the dielectric function, refractive index, birefringence extinction coefficient, absorption coefficient, also reflectivity and energy-loss function spectra) were performed and presented in the energy range 0–20 eV. The results obtained are discussed within the frame of available information on the electronic band structure of this compound. We can conclude that the optical spectra exhibited a relative optical anisotropy in different polarizations of the incident light along [100], [111] and [001] crystallographic directions. On the top of that, the optical conductivity of BaSn3 was also determined.