Density functional study of elastic and thermal properties of cubic mercury-zinc-chalcogenide ternary alloys

First principle calculations of elastic and thermal properties of zinc-blende specimens within HgxZn1–xS, HgxZn1−xSe and HgxZn1−xTe ternary systems are executed. Elastic stiffness constants decrease non-linearly with increasing Hg-concentration in each system. Each cubic sample is mechanically and dynamically stable, elastically anisotropic, compressible against elastic deformation, ductile and fairly plastic. Hardness of specimens in each system reduces with enhancement in Hg-composition. Mixed kind of bonding with dominancy of covalent over ionic in most cases, bond bending over stretching and central type of interatomic bonding forces are calculated. In each system, covalency, Debye temperature and frequency, Debye temperature for acoustic phonon, thermal conductivity and melting temperature of specimens decreases, while Philip ionicity and Gruneisen parameter increases with enhancing Hg-concentration.