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
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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
Volume 45, 2022
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Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020
Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
Physical Sciences 2020
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