Noncentrosymmetric structural transitions in ultrashort ferroelectric AGa O3/A′Ga O3 superlattices

Nayoung Song, James M. Rondinelli, Bog G. Kim

Research output: Contribution to journalArticlepeer-review

10 Scopus citations


The effect of octahedral tilting on the acentric structural transitions in AGaO3/A′GaO3 [001], [110], and [111] superlattices (A,A′=La,Pr,Nd) is studied using density functional theory. We find the displacive transitions are driven by two octahedral rotations modes (a-a-c0 and a0a0c+ tilting) with amplitudes that depend on the A and A′ chemistry and cation ordering directions. We find the ground-state structures of the [001] and [111] ordered superlattices are polar. The coupling of octahedral tilting modes through a hybrid improper ferroelectric mechanism induces the polar displacements and produces the macroscopic electric polarizations. Our layer decomposed polarization analysis explains the magnitude of the polarization values along the ordering directions.

Original languageEnglish (US)
Article number134104
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number13
StatePublished - Apr 13 2015

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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