The dielectric constant of barium mono-chalcogenides and their improved band gap results

We have applied Engel-Vosko exchange energy within density functional theory, to calculate the electronic structure and the optical properties of BaX (X = Te, Se, and S) compounds via full potential linearized augmented plane wave method. We have found that this improves the band gap results comparing to our previous work in which we had made use of Perdew et al. exchange energy functional. We have also calculated the dielectric constant of these compounds, using both Perdew et al. and Engel-Vosko schemes. It is shown that Engel-Vosko exchange energy functional leads to a better result. We have also reported the effect of spin-orbit coupling on the results. (c) 2006 Elsevier B.V. All rights reserved.