First-principles modeling of strain in perovskite ferroelectric thin films

Oswaldo Diéguez, David Vanderbilt

Research output: Contribution to journalReview articlepeer-review


We review the role that first-principles calculations have played in understanding the effects of substrate-imposed misfit strain on epitaxially grown perovskite ferroelectric films. We do so by analyzing the case of BaTiO3, complementing our previous publications on this subject with unpublished data to help explain in detail how these calculations are done. We also review similar studies in the literature for other perovskite ferroelectric-film materials.

Original languageEnglish
Pages (from-to)607-622
Number of pages16
JournalPhase Transitions
Issue number7-8
StatePublished - Jul 2008
Externally publishedYes


  • Barium titanate
  • Ferroelectrics
  • First-principles modeling
  • Misfit strain
  • Perovskites
  • Thin films


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