Full-potential investigations on the elastic and mechanical properties of the cubic biphasic forms of zinc sulphur through the methodology of Charpin

R. Nouri

Abstract


Abstract: I apply the Full Potential Linearized Augmented Plane Wave FP-LAPW method based on the Density Functional Theory DFT within the most developed PBEsol2008 approximation together with the utilization of Gibbs programme to study the elastic, mechanical and electronic properties of ZnS into both cubic biphasic allotropic forms with low temperature structure i.e zinc-blende (B3) and high pressure structure which is rock-salt (B1) phase. Therefore, this study reports the results of the elastic constants and the mechanical quantities of this material and its dependences with temperature and pressure through the Charpin method. Furthermore, some quantities related to mechanical behaviours are well explained for these cubic phases. According to the theory of quantum field, the author finds that the sound velocities are evaluated in the classical mechanics. Moreover, the results show that Debye temperature is evaluated in the quantum mechanics and the Poisson’s ratio (υ) is independent to the temperature. Cauchy’s pressure and electronic charge density valid the covalent character of ZnS.  I find great concordance between my results and the available theoretical and experimental data.


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