First-principles calculations of structural, elastic and electronic properties of CsCaF3 compound

Structural, elastic and electronic properties of fluoro-perovskite CsCaF3 are calculated using the full potential linearized augmented plane wave (FP-LAPW) to the density functional theory (DFT). The exchange–correlation potential is evaluated using the local density approximation (LDA) and the generalized gradient approximation (GGA). We have calculated structural properties (the equilibrium lattice constant, the bulk modulus and its pressure derivative) and they are in good agreement with the available data. The elastic properties such as elastic constants, anisotropy factor, shear modulus, Young’s modulus, Poisson’s ratio and Debye temperature are obtained for the first time. We have obtained the electronic band structure and the density of states, and the CsCaF3 is a direct band gap material with the LDA and an indirect band gap material with the GGA.

► The structural, elastic and electronic properties of CsCaF3 are investigated.
► The elastic constants, elastic moduli and the Debye temperature are predicted.
► The B/G ratio indicates that CsCaF3 is brittle in nature.
► CsCaF3 is a direct gap material with LDA, while GGA gives an indirect band gap.