Bulletin of Materials Science

, Volume 26, Issue 1, pp 155–158 | Cite as

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 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.


Tight binding perovskite BaTiO3 


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Copyright information

© Indian Academy of Sciences 2003

Authors and Affiliations

  • B. T. Cong
    • 1
  • P. N. A. Huy
    • 1
  • P. K. Schelling
    • 1
    • 2
  • J. W. Halley
    • 1
    • 3
  1. 1.Faculty of PhysicsHanoi University of ScienceHanoiVietnam
  2. 2.Argonne National LaboratoryUSA
  3. 3.School for Physics and AstronomyUniversity of MinnesotaUSA

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