Large isosymmetric reorientation of oxygen octahedra rotation axes in epitaxially strained perovskites.
- X-Ray Science Division
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.
- Research Organization:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC02-06CH11357
- OSTI ID:
- 1018199
- Report Number(s):
- ANL/XSD/JA-70229; TRN: US201113%%667
- Journal Information:
- Phys. Rev., Vol. 106, Issue 23 ; Jun. 10, 2011
- Country of Publication:
- United States
- Language:
- ENGLISH
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