Abstract

AbstractWe 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. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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