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

Research output: Contribution to journalArticle

3 Scopus citations

Abstract

We present results of numerical computation on some characteristics of BaTiO3 such as total energy, rgy, 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.

Original languageEnglish (US)
Pages (from-to)155-158
Number of pages4
JournalBulletin of Materials Science
Volume26
Issue number1
DOIs
StatePublished - Jan 2003

Keywords

  • BaTiO
  • Perovskite
  • Tight binding

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