Atomic scale design of polar perovskite oxides without second-order jahn-teller ions

Joshua Young, James M. Rondinelli

Research output: Contribution to journalArticlepeer-review

43 Scopus citations


Demands for low-power and high-efficiency electronic devices have spurred an increased interest in new ferroelectric oxides, which display spontaneous electric polarizations. There are only a few mechanisms, however, capable of producing ordered dipoles in solid-state materials. Using first-principles density functional calculations, we extend the current repertoire and identify the required rotational patterns conducive to "geometric" ferroelectricity in (A,A′)B2O6 perovskite oxides with A cation order along [001]-, [111]-, and [110]-directions. For the polar oxides, we show that electric polarizations arise through a geometric, "rotation-induced" mechanism and are greater than those induced by spin-driven mechanisms. We also discuss the energetics of each ordered arrangement and explain how competing centrosymmetric phases can lead to potential complications in thin-film growth of these materials. Finally, we generalize these results to a simple set of structural chemistry guidelines, which may be used to design other artificial oxides without inversion symmetry.

Original languageEnglish (US)
Pages (from-to)4545-4550
Number of pages6
JournalChemistry of Materials
Issue number22
StatePublished - Nov 26 2013
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • General Chemical Engineering
  • Materials Chemistry


  • cation order
  • density functional theory
  • ferroelectrics
  • improper
  • perovskites
  • rotations


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