Abstract
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 3 d on titanium and 2 p orbital on oxygen states, we also include weak hybridization between the Ba 6 s and O 2 p tates. The results are compared with those of other more sophisticated methods.
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References
Cohen R and Krakauer H 1990Phys. Rev. B42 6416
Ghosez Ph, Micheanaud J P and Gonze 1998Phys. Rev. B58 6224
Hohenberg P and Kohn W 1964Phys. Rev. B136 864
Kay H F and Vousden P 1949Philos. Mag. 40 1019
Khatib D, Migoni R, Kugel G E and Godefroy L 1989J. Phys. C1 9811
King-Smith R D and Vanderbilt David 1994Phys. Rev. B49 5828
Michel-Calendini F M, Chermette H and Weber J 1980J. Phys. C13 1427
Schelling P K, Yu N and Halley J W 1998Phys. Rev. B58 1279
Tinte S, Stachiotti M G, Sepliarsky M, Migoni R L and Rodriguez C O 1999J. Phys.: Condens. Matter 11 9679
Turik A V and Khasabov 1988Ferroelectrics 83 165
Xu Y 1991Ferroelectric materials and their applications (The Netherlands: North-Holland)
Xu Y N, Ching W Y and French R H 1990Ferroelectrics 111 23
Xu Y N, Hong Jiang, Zhong X F and Ching W Y 1994Ferroelectrics 153 1
Zhuang M and Halley J W 2001Phys. Rev. B64 024413–1
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Cong, B.T., Huy, P.N.A., Schelling, P.K. et al. Total energy calculation of perovskite, BaTiO3, by self-consistent tight binding method. Bull Mater Sci 26, 155–158 (2003). https://doi.org/10.1007/BF02712805
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DOI: https://doi.org/10.1007/BF02712805