Crystal dynamics of zinc chalcogenides I: an application to ZnS

Abstract

A van der Waals three body force rigid shell model (VTRSM) developed earlier for NaCl and CsCl structurewas expanded by us for zinc blende structure (ZBS). This model includes the effect of three body interactions and vander Waals interactions in the rigid shell model where short-range interactions were considered up to the second neighbor.Our model thus developed was applied to study the phonon dispersion curves, Debye temperature variation, two phononRaman/IR spectra, and anharmonic elastic properties of ZnS. Our results are in good agreement with the measured datawherever available.