First principles calculations, crystal chemistry and properties of ferroelectric perovskites

I. Grinberg, A. M. Rappe

Research output: Contribution to journalArticlepeer-review

54 Scopus citations


Using data obtained by ab initio calculations on a variety of ferroelectric (FE) perovskite solid solutions, we show that dependence of local structure of these complex materials on composition can be naturally understood in terms of crystal chemical concepts. Large supercell density functional theory calculations allow accurate description of interatomic interactions which can be directly linked to the technologically important macroscopic properties of the material through structure-property correlations. The obtained relationships between atomic characteristics and bulk solid-state behavior provide guidance for synthesis of next-generation ferroelectric materials.

Original languageEnglish
Pages (from-to)351-368
Number of pages18
JournalPhase Transitions
Issue number4-5
StatePublished - Apr 2007
Externally publishedYes

Bibliographical note

Funding Information:
We thank P. K. Davies for discussions about crystal chemistry. This work was supported by the Office of Naval Research under Grant No. N-00014-00-1-0372. Computational support was provided by the Center for Piezolectrics by Design, the DoD HPCMO, DURIP and by the NSF CRIF program, Grant No. CHE-0131132.


  • Ferroelectric perovskites
  • PMN-PT
  • PZT


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