The Peculiarities of the Electronic Structure of BaTiO 3 in the ATiO 3 (A = Ca, Sr, Ba) Series

The electronic structure of ATiO 3 (A = Ca, Sr, Ba) titanates is studied by the APW and Xα‐SW methods. The degree of participation of atom A states in formation of the valence band and the conduction band is shown to grow in this order. The results are confirmed by X‐ray emission and XPS experimental data. The peculiarity of the electronic structure of BaTiO 3 is the presence of Ba 5p, 5d, 4f levels in the vicinity of the valence band and the bottom of the conduction band. Due to this fact in the investigated series of the compounds the Ti‐O interaction is weakened in BaTiO 3 . [Russian Text Ignored].