Ground state properties of zinc-blende and wurtzite phases of MgS

We present an ab initio pseudopotential study, within the generalised gradient approximation, of the structural and electronic properties of zinc-blende and wurtzite phases of MgS. The calculated structural parameters are in good agreement with previous experimental and theoretical results. Using the density-functional perturbation theory, the phonon spectrum and density of states for the two phases have also been calculated. The calculated phonon modes for the zinc-blende phase compare very well with a Raman scattering data at the zone-centre. (C) 2007 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.