Investigation of Elastic and Thermodynamic Properties of XA2B4 (X = Mg, Zn, Cd; A = Sc, Y; B = S, Se) Spinel Compounds

Z. Noora, G. Murtazaa, M.A. Jehangira, A.R. Chaudhryb aMaterials Modelling Lab, Department of Physics, Islamia College Peshawar, P.O. Box 25120, Pakistan bDepartment of Physics, College of Science, University of Bisha, P.O. Box 551, Bisha 61922, Saudi Arabia

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Spinels have an accurate structure and composition, which allows them to exhibit excellent properties and be used in advanced applications. In this study, using density functional theory calculations, we have examined the less-explored elastic properties of spinal compounds (AB2X4). All studied compounds are in the cubic phase with a direct bandgap. The different elastic properties of spinal compounds are calculated using the elastic constant (Cij), i.e., bulk modulus, shear modulus, anisotropy, Poisson's ratio, Cauchy's pressure, Young's modulus, and linear compressibility, etc. The results obtained using the quasiharmonic Debye model show increase in bulk modulus B, Gibbs free energy G and a decreasing trend for the entropy S, showing the thermodynamic stability of the compounds in the range of 200 to 800 K and 0 to 20 GPa.

DOI:10.12693/APhysPolA.148.77 topics: elastic tensor, elastic moduli, spinel, quasiharmonic Debye model