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Tight binding; perovskite; BaTiO₃.

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 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.

B T Cong¹ P N A Huy¹ P K Schelling² J W Halley³

1. Faculty of Physics, Hanoi University of Science, 334 Nguyen Trai Street, Hanoi, Vietnam
2. Argonne National Laboratory, USA
3. School for Physics and Astronomy, University of Minnesota, USA

Published

January 2003