Investigation of the electronic and electrical structure of barium titanium perovskite via computer simulation method- using quantum espresso package.

This work is devoted to the investigation of band structure and structural parameters i. e. density function of the compound , the density function of the compound´s details and volume optimization of BaTiO3 in the cubical phase temperature less than 160 centigrade degree as well as optical properties of this structure. The structure of barium titanate BaTiO3 is used due to its high ferroelectric properties, high dielectric constant, low dielectric modulation, and mechanical and chemical stability in a variety of electronic applications. The theory of the density function accompanied by Kohn-Shame equations transforms the particle systems into a single-particle system, which simplifies the calculations. Therefore, this method is based on most of the quantum computing of crystals, including our work. In fact, the calculations have been done using the Pseudo-Potential Method in the framework of the Density Function Theory DFT and Generalized Gradient Approximation GGA using the Quantum Espresso software and the PWscf code.