The structural and elastic properties of InSb_1-xBi_x alloys

Based on density functional theory, the structural and elastic properties of InSb_1-xBi_x alloys have been studied using first principle calculations. The generalized gradient approximation in the presence of spin-orbit coupling is utilized to perform the calculations presented in this paper. The calculated lattice constants of InSb_1-xBi_x alloys are in good agreement with the available experimental data. The mechanical stability of these alloys is demonstrated using elastic constants. The ductility and brittleness of these alloys are investigated using both Poisson’s ratio and Pugh’s ratio. Moreover, the anisotropy of InSb_1-xBi_x alloys is studied using the universal index and the 3D representation of Young’s modulus. According to the obtained values of Poisson’s ratio, the InSb_0.5Bi_0.5 and InBi alloys are auxetic materials.

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Recommended citation: Parviz Saeidi, Shahram Yalameha, Mohammad Hossein Shahidi kaviyani, Computational Condensed Matter 18, e00358.