First-principles investigation of ferroelectricity in perovskite compounds

R. D. King-Smith, David Vanderbilt

Research output: Contribution to journalArticlepeer-review

595 Scopus citations


We have used a first-principles ultra-soft-pseudopotential method in conjunction with an efficient preconditioned conjugate-gradient scheme to investigate the properties of a series of eight cubic perovskite compounds. The materials considered in this study are BaTiO3, SrTiO3, CaTiO3, KNbO3, NaNbO3 PbTiO3, PbZrO3, and BaZrO3. We computed the total-energy surface for zone-center distortions correct to fourth order in the soft-mode displacement, including renormalizations due to strain coupling. Quantities calculated for each material include lattice constants, elastic constants, zone-center phonon frequencies, Grüneisen parameters, and band structures. Our calculations correctly predict the symmetry of the ground-state structures of all compounds whose observed low-temperature structure retains a primitive five-atom unit cell. The database of results we have generated shows a number of trends which can be understood using simple chemical ideas based on the sizes of ions, and the frustration inherent in the cubic perovskite structure.

Original languageEnglish (US)
Pages (from-to)5828-5844
Number of pages17
JournalPhysical Review B
Issue number9
StatePublished - 1994

ASJC Scopus subject areas

  • Condensed Matter Physics


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