Total energy calculation of perovskite, BaTiO_3, by self-consistent tight binding method

摘要

We present results of numerical computation on some characteristics of BaTiO_3 such as total energy, 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.