Large Isosymmetric Reorientation of Oxygen Octahedra Rotation Axes in Epitaxially Strained Perovskites

James M. Rondinelli and Sinisa Coh

Phys. Rev. Lett. 106, 235502 – Published 10 June 2011

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.

Received 10 February 2011

DOI:https://doi.org/10.1103/PhysRevLett.106.235502

Authors & Affiliations

James M. Rondinelli^1,2,* and Sinisa Coh³

¹X-Ray Science Division, Argonne National Laboratory, Argonne, Illinois 60439, USA
²Department of Materials Science & Engineering, Drexel University, Philadelphia, Pennsylvania 19104, USA
³Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA