Elastic Behavior of Cubic Perovskites

Madan Lal, Shikha Kapila

Abstract: The structural and elastic properties of cubic perovskites CsCaCl3 and KCdF3 are calculated using the full potential linearized augmented plane wave method in the density functional theory. The calculated structural properties lattice constant, bulk modulus and its pressure derivatives have been compared to experimental results and demonstrated to be in good agreement with them. The elastic properties such as elastic constant, anisotropy factor, shear modulus, Young?s modulus and Poisson?s ratio are calculated. CsCaCl3 and KCdF3 are considered ductile and elastically anisotropic.

Keywords: DFT, perovskite, young?s modulas, elastic properties, bulk modulus.