First-principles theory of structural phase transitions for perovskites: Competing instabilities

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57 Scopus citations


We extend our previous first-principles for perovskite ferroelectric phase transitions to treat also antiferrodistortive phase transitions. Our approach involves construction of a model Hamiltonian from a Taylor expansion, first-principles calculations to determine expansion parameters, and Monte-Carlo simulations to study the resulting system. We apply this approach to three cubic perovskite compounds, SrTiO3, CaTiO3 and NaNbO3, that are known to undergo antiferrodistortive phase transitions. We calculate their transition sequences and transition temperatures at the experimental lattice constants. For SrTiO3, we find our results agree well with experiment. For more complicated compounds like CaTiO3 and NaNbO3, which can have many different structures with very similar energy, the agreement is somewhat less satisfactory.

Original languageEnglish (US)
Pages (from-to)181-204
Number of pages24
Issue number1 -4; 1-2
StatePublished - 1998
EventProceedings of the 1997 Williamsburg Workshop on Ferroelectrics - Williamsburg, VA, USA
Duration: Feb 2 1997Feb 5 1997

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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