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

Abstract

Using first-principles density functional theory calculations, we discover an anomalously large bi-axial 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.

5 pages, 3 figures

References in corpus (2)

• Substrate coherency-driven octahedral rotations in perovskite oxide films
• Si-compatible candidates for high-K dielectrics with the Pbnm perovskite structure

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• Epitaxially strained ultrathin LaNiO${}_3$/LaAlO${}_3$ and LaNiO${}_3$/SrTiO${}_3$ superlattices: a density functional theory + $U$ study
• Microscopic origin of pressure-induced isosymmetric transitions in fluoromanganate cryolites