Ground state properties and structural phase transition of beryllium chalcogenides

Abstract

The ground state properties and the structural phase transformation of beryllium chalcogenides (BeS, BeSe, and BeTe) have been investigated using first principle full potential-linearized augmented plane wave method (FP-LAPW) within density functional theory. We used local density approximation with and without generalized gradient correction as well as the Engel Vosko’s GGA formalism to find band gap. From the obtained band structures, the electron (hole) valence and conduction effective masses are deduced. We have determined the full set of first-order elastic constant, which have not been established experimentally. We have also calculated the energy–volume relations for these compounds in the zinc-blende (B3) and the NiAs (B8) phases. Hence we have obtained the lattice parameters, bulk modulus, pressure derivative of bulk modulus and cohesive energy as well as structural transition pressure. The calculated ionicity parameter which expected from the charge density behavior compared well with the Phillips’ ionicity scale.