La-driven morphotrophic phase boundary in the Bi(Zn1/2Ti 1/2)O3-La(Zn1/2Ti1/2)O 3-PbTiO3 solid solution

Valentino R. Cooper, James R. Morris, Shigeyuki Takagi, David J. Singh

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)


We explore the Bi(Zn1/2Ti1/2)O3-La(Zn 1/2Ti1/2)O3-PbTiO3 pseudoternary phase diagram using density functional theory and a solid solution model. We find a region of stability against phase segregation that contains a morphotropic phase boundary. On the basis of the results, we identify a ferroelectrically active composition-dependent region that is likely to show strong electro-mechanical response. Furthermore, we find that La replacement for Bi not only lowers the polarization as might be expected, but also shifts the balance from tetragonality toward rhombohedral distortions. This may be of general use in modifying phase diagrams of A-site driven perovskite ferroelectric solid solutions to generate new morphotropic phase boundary systems.

Original languageEnglish
Pages (from-to)4477-4482
Number of pages6
JournalChemistry of Materials
Issue number22
Publication statusPublished - 2012 Nov 27


  • electronic structure
  • ferroelectric
  • piezoelectric
  • solid solution model

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Chemistry

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