Journal of Physical Studies 27(2), Article 2601 [7 pages] (2023) DOI: https://doi.org/10.30970/jps.27.2601 AB INITIO STUDIES OF ELASTIC PROPERTIES OF THE CUBIC SOLID-STATE CdTe1−xSex SOLUTIONS A. Kashuba  Department of General Physics, Lviv Polytechnic National University 12, Stepan Bandera St., Lviv, UA–79013, Ukraine e-mail: andrii.i.kashuba@lpnu.ua Received 14 October 2022; in final form 16 February 2023; accepted 04 April 2023; published online 15 June 2023

Elastic properties of the solid-state CdTe$_{1-x}$Se$_x$ ($x= 0-0.5$, with $Δ x= 0.125$) solutions within the framework of density functional theory calculations were investigated. The structures of the CdTe$_{1-x}$Se$_x$ samples are obtained by the substitution of tellurium with selenium atoms in cubic CdTe. Young's modulus, shear modulus, bulk modulus, and the Poisson ratio of CdTe$_{1-x}$Se$_x$ crystals were calculated from the first principles. The dependences of the elastic properties of the CdTe$_{1-x}$Se$_x$ solid solution on the content index $x$ within the interval 0 $≤ x≤$ 0.5 are analyzed. According to the Frantsevich rule and the value of the Poisson ratio, the materials have been classified as ductile. The Zener anisotropy factor and the Kleimann parameter are calculated on the basis of the elastic constants $\textit{C}_{ij}$. Also, the concentration dependence of longitudinal elastic wave velocity, transverse elastic wave velocity, and average sound velocity, are calculated. Based on the average sound velocity the concentration behavior of the Debye temperature was calculated. The correlation analysis shows a good agreement between the calculation results (elastic modulus and Debye temperature) and known experimental data.

Key words: solid state solution, elastic properties, elastic modulus, Poisson ratio, Debye temperature.

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