J W Halley
Articles written in Bulletin of Materials Science
Volume 26 Issue 1 January 2003 pp 155-158
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.
Volume 42 | Issue 6
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