First-principles investigation of ferroelectricity in epitaxially strained Pb 2TiO 4

Craig J. Fennie, Karin M. Rabe

Research output: Contribution to journalArticlepeer-review

19 Scopus citations

Abstract

The structure and polarization of the as-yet hypothetical Ruddlesden-Popper compound Pb 2TiO 4 are investigated within density-functional theory. Zone center phonons of the high-symmetry K 2NiF 4-type reference structure, space group I4/mmm, were calculated. At the theoretical ground-state lattice constants, there is one unstable infrared-active phonon. This phonon freezes in to give the I2mm ferroelectric state. As a function of epitaxial strain, two additional ferroelectric phases are found, with space groups I4mm and F2mm at compressive and tensile strains, respectively.

Original languageEnglish (US)
Article number100102
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume71
Issue number10
DOIs
StatePublished - Mar 1 2005

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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