Effects of Tetragonality on the Structural and Electro-Mechanical Behaviours of Barium Titanate Crystal: a DFT Approach

Effects of tetragonality of the barium titanate (BaTiO۳) crystal structure or molecule has been investigated. This research has been done by Density Functional Theory (DFT) using appropriate approximations to estimate the tetragonality of the famous structure of bulk barium titanate. In the research, we report the optimized lattice parameters and its relaxed volume. By considering the optimized structure, we calculate the spontaneous polarization, relation of the tetragonality and electrical polarization, also some structural and mechanical factors of the mentioned crystal structure such as Kleinmann’s parameter, Zener’s anisotropy factor, elastic constants and so on. Presented results of our DFT study have been calculated in both famous frameworks of LDA and GGA approximations in the quantum method.

Keywords:

Barium titanate , Tetragonal , Mechanical and structural properties , Density functional theory.