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

[摘要] We present results of numerical computation on some characteristics of BaTiO₃ such as total energy, lattice constant, density of states, band structure etc using self-consistent tight binding method. Besides strong Tiâ€�?�O bond between 3ð‘�?? on titanium and 2ð‘�? orbital on oxygen states, we also include weak hybridization between the Ba 6ð‘�? and O 2ð‘�? states. The results are compared with those of other more sophisticated methods.

[学科分类] 材料工程

[关键词] Tight binding;perovskite;BaTiO3.