Density functional calculations of elastic and thermal properties of zinc-blende HgSxSe1−x, HgSxTe1−x and HgSexTe1−x ternary alloys

Abstract

Elastic and thermal properties of zinc-blende HgSxSe1−x, HgSxTe1−x and HgSexTe1−x ternary specimens are calculated with density functional FP-LAPW approach. Elastic constants increases, but elastic compliances decreases nonlinearly with enhancement in dopant chalcogen concentration in each system. Each of the highly ductile specimens shows mechanical and dynamical stability, elastic anisotropy, reasonably compressibility against elastic deformation, plasticity and central nature of interatomic bonding forces. Hardness of compounds in any system enhances with enhancement in dopant chalcogen composition. Mixed kind of bonding with dominancy of ionic bonding and bond bending over stretching are found in each specimen. Covalency of specimens decreases, while Philip ionicity increases with enhancement in dopant chalcogen concentration in each system. The HgS, possessing maximum Debye temperature, is the stiffest among all the compounds. In each system, calculated Debye temperature, Debye frequency, Gruneisen parameter, minimum thermal conductivity and melting temperature of specimens increases nonlinearly with enhancement in dopant chalcogen concentration.