Band structure of tetragonal BaTiO3

The electronic structure, total density of states DOS and electronic density in ferroelectric tetragonal crystal BaTiO3 are studied using WIEN2k package. This employs the full potential-linearized augmented plan wave FP-LAPW method in the framework of the density functional theory DFT with the generalized gradient approximation (GGA). The results show an indirect band gap of 2.30 eV at the Gamma point in the Brillouin zone. The calculated band structure and density of states of BaTiO3 agree with the previous experimental and theoretical results, as do the charge distribution and the prediction of the nature of the chemical bonding.