Large isosymmetric reorientation of oxygen octahedra rotation axes in epitaxially strained perovskites

James M. Rondinelli*, Sinisa Coh

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

37 Scopus citations

Abstract

Using first-principles density functional theory calculations, we discover an anomalously large biaxial strain-induced octahedral rotation axis reorientation in orthorhombic perovskites with tendency towards rhombohedral symmetry. The transition between crystallographically equivalent (isosymmetric) structures with different octahedral rotation magnitudes originates from strong strain-octahedral rotation coupling available to perovskites and the energetic hierarchy among competing octahedral tilt patterns. By elucidating these criteria, we suggest many functional perovskites would exhibit the transition in thin film form, thus offering a new landscape in which to tailor highly anisotropic electronic responses.

Original languageEnglish (US)
Article number235502
JournalPhysical review letters
Volume106
Issue number23
DOIs
StatePublished - Jun 10 2011

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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