Substrate coherency-driven octahedral rotations in perovskite oxide films

Details Substrate coherency-driven octahedral rotations in perovskite oxide films Substrate coherency-driven octahedral rotations in perovskite oxide films

2010-05-26

arxiv.org/abs/1005.4835v1

Phys. Rev. B 82 (2010) 113402

Physics

Condensed Matter

Materials Science

5 pages, 4 figures

Scientific paper

10.1103/PhysRevB.82.113402

We perform first-principles density functional calculations to explore the role of substrate proximity effects on the octahedral rotation patterns in perovskite oxide superlattices. With cubic perovskite SrFeO$_3$ as our model film and tetragonal SrTiO$_3$ as the substrate, we show that in most cases the substrate octahedral rotation patterns propagate into the film across the heterointerface. We also identify elastic boundary conditions for which the enforced structural coherence induces atomic displacement patterns that are not found in the bulk phase diagram of either individual constituent. We suggest that such substrate coherency-induced octahedral texturing of thin film oxides is a promising approach for tuning the electronic structure of functional oxide thin films.

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