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P K Schelling
Articles written in Bulletin of Materials Science
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Volume 26 Issue 1 January 2003 pp 155-158
Total energy calculation of perovskite, BaTiO3, by self-consistent tight binding method
B T Cong P N A Huy P K Schelling J W Halley
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.
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Bulletin of Materials Science
Volume 45, 2022
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Dr Shanti Swarup Bhatnagar for Science and Technology
Posted on October 12, 2020Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
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