Electronic and structural properties of strontium chalcogenides SrS, SrSe and SrTe

We present the results of a first-principles study of the electronic and structural properties of strontium chalcogenides, SrS, SrSe and SrTe. The computational method is based on the full-potential linear muffin-tin orbitals method (FP-LMTO) augmented by a plane-wave basis (PLW). The exchange and correlation energy is described in the local density approximation (LDA) using the Perdew-Wang parameterization including a generalized gradient approximation (GGA). The calculated results of the structural properties are given for the NaCl (B1) and CsCl (B2) structures. We have also carried out band-structure calculations for the three considered compound, but only for the NaCl (B1) structure. A reasonable agreement is found from the comparison of our results with other theoretical calculations and experimental data. (copyright 2004 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)