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First principle computations based on Density Functional Theory are made to investigate structural, mechanical, electronic properties and phase transition behaviors of HgTe chalcogenide material. It is obtained that the phase transition sequence of HgTe material is Zincblende → Cinnabar → Rocksalt → Cmcm → CsCl at 2.35 GPa, 5.95 GPa, 14.29 GPa, 52.37 GPa, respectively. The negative C 44 and C s values of the CsCl structure under ambient conditions indicate that this structure is mechanically unstable against the applied deformations. The small values of the elastic constants of HgTe in the cinnabar structure reveal that this structure is less resistant to deformations. The low value of tetragonal shear constant Cs of the parent phase reflects the elastic instability leading to a pressure-induced phase transition. According to our isotropic mechanical results obtained from the Voigt-Reuss-Hill (VRH) approach, the ductility behavior improves in the rocksalt and Cmcm structures which are high-pressure phases. The zincblende and cinnabar structures show semimetal and semiconductor properties in the electronic band calculations, respectively, while rocksalt, Cmcm and CsCl structures are found to be of metallic character.

Purpose: The aim of this study is to determine the structural, and mechanical properties of Hg chalcogenide materials (HgX; X=S, Se, Te) in the zinc-blende structure which are presented as promising candidates for modern optoelectronic and spintronic applications. The dependence of elastic constants of pressure for three materials are evaluated. Moreover, isotropic mechanical properties such as bulk modulus, shear modulus, Young's modulus and Poisson's ratio are obtained.Design/methodology/approach: First principles calculations based on Density Functional Theory are performed by employing Projector Augmented Waves potentials. The electronic exchange and correlation function is treated by using Generalized Gradient Approximation parametrized by Perdew, Burke and Ernzerhof (PBE96).Findings: Calculated results of structural and mechanical properties are in good agreement with those of experimental and other theoretical studies. This three materials in zinc-blende structure are mechanically stable. İsotropic mechanical properties are also obtained. Resistance against both linear strain and shear strain and ductility decrease as we go into the sequence of HgS−>HgSe−>HgTe. The wave velocities and Debye temperatures calculated for this materials. Debye temperatures are founded for HgS, HgSe and HgTe as 306. 21 K, 264.30 K and 240.19 K, respectively Research limitations/implications: Calculation speeds of the computers and data storage are some limitations. Also, the lack of experimental data hinder for the comparison of our results.Practical implications: Obtaining high pressure elastic constants by calculations is preferable since it is very difficult or even impossible to measure them by experimentally.Originality/value: There are only restricted number of investigation of elastic constants of mercury chalcogenides both theoretically and experimentally.

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