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

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

2011-02-11

arxiv.org/abs/1102.2459v2

Phys. Rev. Lett. 106 235502 (2011)

Physics

Condensed Matter

Materials Science

5 pages, 3 figures

Scientific paper

10.1103/PhysRevLett.106.235502

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.

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