Density Functional Calculations of Elastic and Thermal Properties of Zinc-Blende Mercury–Cadmium-Chalcogenide Ternary Alloys

다국어 초록 (Multilingual Abstract)

Density functional calculations are carried out on elastic and thermal properties of zinc-blende specimens within HgxCd1−xS,HgxCd1−xSe and HgxCd1−xTe ternary systems. Elastic stiffness constants decrease almost linearly with increasing Hg-concentrationin each system. Each cubic sample is mechanically and dynamically stable, elastically anisotropic, compressibleagainst elastic deformation, ductile and fairly plastic. The hardness of specimens in each system reduces almost linearly withenhancement in Hg-composition. Mixed kind of bonding with dominancy of ionic bonding over covalent, central nature ofinteratomic forces and bond bending over stretching exist in all specimens. In each system, covalency, Debye temperature andfrequency, Debye temperature for acoustic phonon, thermal conductivity and melting temperature of specimens decreases,while Philip ionicity and Gruneisen parameter increases with increasing Hg-concentration.

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