Study of DOS and energy band structures in beryllium chalcogenides

Abstract

The electronic properties of beryllium chalcogenides namely, BeS, BeSe and BeTe have been investigated theoretically using the full potential-linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). The exchange correlation effects have been treated in the generalized gradient approximation (GGA). The results so obtained were compared with the experimental and the theoretical results. The energy-volume relations for these compounds have been calculated to obtain the equilibrium lattice parameters. The results of density of states (DOS) shows an indirect band gap in BeS and BeSe with no band gap for BeTe.