Enhanced polarization in strained BaTiO3 from first principles

J. B. Neaton, C. L. Hsueh, K. M. Rabe

Research output: Contribution to journalConference articlepeer-review

12 Scopus citations


The structure, polarization, and zone-center phonons of bulk tetragonal BaTiO3 under compressive epitaxial stress are calculated using density functional theory within the local density approximation. The polarization, computed using the Berry-phase formalism, increases with increasing tetragonality and is found to be enhanced by nearly 70% for the largest compressive misfit strain considered (-2.28%). The results are expected to be useful for the analysis of coherent epitaxial BaTiO3 thin films and heterostructures grown on perovskite substrates having a smaller lattice constant, such as SrTiO3.

Original languageEnglish (US)
Pages (from-to)311-316
Number of pages6
JournalMaterials Research Society Symposium - Proceedings
StatePublished - 2002
EventPerovskite Materials - San Francisco, CA, United States
Duration: Apr 1 2002Apr 5 2002

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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