Elastic properties of chalcopyrite structured solids

Elastic properties (i.e. six independent elastic stiffness constants, C11, C12, C13, C33, C44 and C66) of chalcopyrite structured solids were evaluated. Values of C11, C33, C44, C66, of AIBIIIC2VI and AIIBIVC2V chalcopyrite semiconductors exhibit a linear relationship when plotted against the kBTm/Ω (kB = Boltzmann's constant, Tm = melting temperature, Ω = atomic volume) normalization, but fall on two straight lines according to the product of ionic charges of the compounds. The calculated results are compared with available experimental data and previous calculations based on phenomenological models.

► In this paper the authors have been evaluated six independent elastic stiffness constants, C11, C12, C13, C22, C33 and C44 for chalcopyrite (AIBIIIC2VI and AIIBIVC2V) structured solids with the help of ionic charge theory.
► The proposed relationship only the kBTm/Ω normalization and ionic charge are required as input, the computation of elastic constants itself is trivial, and the accuracy of the results compares well with experimental values.
► The method turns out to be widely applicable.