First-principles studies of ferroelectric oxides

Karin M. Rabe, Philippe Ghosez

Research output: Chapter in Book/Report/Conference proceedingChapter

315 Scopus citations


The application of first-principles methods to the study of ferroelectric oxides is reviewed. While the main focus is on the perovskites, particularly the most-studied compounds BaTiO3, PbTiO3, and SrTiO3, other oxide families, including LiNbO3, layered perovskites, nitrites and nitrates, and electronic and magnetic ferroelectrics, are included. Results are presented for crystal structure, polarization and dielectric and piezoelectric coefficients. The identification of lattice instabilities through the computation of phonon dispersion relations for a high-symmetry reference phase is presented. Results at nonzero temperature, obtained through effective Hamiltonian and interatomic potential approaches, are given. Calculations for solid solutions, defects, thin films, superlattices and nanostructures are described. Challenges and prospects for future research are identified.

Original languageEnglish (US)
Title of host publicationPhysics of Ferroelectrics
Subtitle of host publicationA Modern Perspective
EditorsKarin Rabe, Charles Ahn, Jean-Marc Triscone
Number of pages58
StatePublished - 2007

Publication series

NameTopics in Applied Physics
ISSN (Print)0303-4216
ISSN (Electronic)1437-0859

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy (miscellaneous)


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