Total energy calculation of perovskite, BaTiO3, by self-consistent tight binding method

Abstract

We present results of numerical computation on some characteristics of BaTiO3 such as total energy, rgy, lattice constant, density of states, band structure etc using self-consistent tight binding method. Besides strong Ti-O bond between 3d on titanium and 2p orbital on oxygen states, we also include weak hybridization between the Ba 6s and O 2p states. The results are compared with those of other more sophisticated methods.