Computational studies of mono-chalcogenides ZnS and ZnSe at high-pressures

摘要

A pseudopotential study of structural, electronic, elastic and thermodynamic properties of mono-chalcogenides ZnS and ZnSe has been reported. Two phases such as zinc-blende and rocksalt are considered here. The computations are essentially based on the density functional theory within the local density approximation. Physical quantities such as elastic constants and phonon dispersions have been presented. The lattice constants, bulk modulus, entropy and heat capacity and their temperature dependence are analyzed and discussed. Furthermore, the effect of high pressure on the features under investigation of the materials in question is examined.