Computational study of (111) epitaxially strained ferroelectric perovskites BaTiO3 and PbTiO3

Riku Oja, Karen Johnston, Johannes Frantti, Risto M. Nieminen

Research output: Contribution to journalArticleScientificpeer-review

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Abstract

The phase transition behavior of PbTiO3 and BaTiO3 under (111) epitaxial strain is investigated using density-functional theory calculations. From tensile strains of +0.015 to compressive strains of −0.015, PbTiO3 undergoes phase transitions from C2 through two Cm phases and then to R3m. The total polarization is found to be almost independent of strain. For the same range of strains BaTiO3 undergoes phase transitions from a single Cm phase, through R3m and then to R¯3m. In this case the application of compressive strain inhibits and then completely suppresses the polarization on transition to the nonpolar R¯3m phase.
Original languageEnglish
Article number094102
Pages (from-to)1-6
JournalPhysical Review B
Volume78
Issue number9
DOIs
Publication statusPublished - 2008
MoE publication typeA1 Journal article-refereed

Keywords

  • barium titanate
  • epitaxial strain
  • ferroelectricity
  • lead titanate
  • perovskite

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