Electronic structure and elastic properties of ATiO3 (A = Ba, Sr, Ca) perovskites: A first principles study

Abstract

The elastic constants of perovskite oxides ATiO₃ (A = Ba, Sr, Ca) in the cubic phase are calculated using the full-potential linearized augmented plane wave method within the density functional theory in its generalized gradient approximation. The modified Becke-Johnson potential (TB-mBJ) is applied for the electronic structure calculation. The calculated results are used to obtain the Young's modulus, shear modulus, Poisson’s ratio, isotropic shear modulus, longitudinal, transverse and average sound velocities, Zener anisotropy factor, Kleinman parameter and Debye temperature of the systems. The calculated results are compared with the available experimental data.