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      https://www.ias.ac.in/article/fulltext/boms/026/01/0155-0158

    • Keywords

       

      Tight binding; perovskite; BaTiO3.

    • 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 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.

    • Author Affiliations

       

      B T Cong1 P N A Huy1 P K Schelling2 J W Halley3

      1. Faculty of Physics, Hanoi University of Science, 334 Nguyen Trai Street, Hanoi, Vietnam
      2. Argonne National Laboratory, USA
      3. School for Physics and Astronomy, University of Minnesota, USA
    • Dates

       
  • Bulletin of Materials Science | News

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