Substrate coherency-driven octahedral rotations in perovskite oxide films

Abstract

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.

5 pages, 4 figures

References in corpus (12)

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• Structural phase transitions in epitaxial perovskite films
• Frustration of tilts and A-site driven ferroelectricity in KNbO_3-LiNbO_3 alloys
• Local Structure and It's Effect on The Ferromagnetic Properties of La${}_{0.5}$Sr${}_{0.5}$CoO${}_3$ thin films}
• Electron-lattice instabilities suppress cuprate-like electronic structures in SrFeO${}_3$/SrTiO${}_3$ superlattices
• Systematic {\em ab initio} study of the phase diagram of epitaxially strained SrTiO${}_3$
• X-ray study of structural domains in the near-surface region of SrTiO3-substrates with Y0.6Pr0.4Ba2Cu3O7$ / La2/3Ca1/3MnO3 superlattices grown on top

Cited by in corpus (22)

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• Structure and properties of functional oxide thin films: Insights from electronic-structure calculations
• Octahedral rotation-induced ferroelectricity in cation ordered perovskites
• High temperature magnetic insulating phase in ultrathin La0.67Sr0.33MnO3 films
• Control of octahedral rotations in (LaNiO${}_3$)${}_n$/(SrMnO${}_3$)${}_m$ superlattices
• Nanoscale Phonon Spectroscopy Reveals Emergent Interface Vibrational Structure of Superlattices
• Strain effects on oxygen vacancy formation energy in perovskites
• Structural Phase Transitions of the Metal Oxide Perovskites SrTiO3, LaAlO3 and LaTiO3 Studied with a Screened Hybrid Functional
• Magnetic ordering and structural phase transitions in strained ultrathin SrRuO${}_3$/SrTiO${}_3$ superlattice
• Large isosymmetric reorientation of oxygen octahedra rotation axes in epitaxially strained perovskites
• Accurate Modeling of the Cubic and Antiferrodistortive Phases of SrTiO3 with Screened Hybrid Density Functional Theory
• Resonant phonon coupling across the La{1-x}Sr{x}MnO{3}/SrTiO{3} interface
• Ab Initio Study of the Intrinsic Exchange Bias at the SrRuO${}_3$/SrMnO${}_3$ Interface
• Semi-Dirac and Weyl Fermions in Transition Metal Oxides
• Symmetry-driven atomic rearrangement at a brownmillerite-perovskite interface
• Spin-texture induced by oxygen vacancies in Strontium perovskites (001) surfaces: A theoretical comparison between SrTiO3 and SrHfO3
• Magnetism tailored by mechanical strain engineering in PrVO${}_3$ thin films
• Effect of charge doping on the electronic structure, orbital polarization, and structural distortion in nickelate superlattice
• Octahedral coupling in (111)- and (001)-oriented La${}_{2/3}$Sr${}_{1/3}$MnO${}_3$/SrTiO${}_3$ heterostructures
• Epitaxially strained ultrathin LaNiO${}_3$/LaAlO${}_3$ and LaNiO${}_3$/SrTiO${}_3$ superlattices: a density functional theory + $U$ study
• First-Principles Bulk-Layer Model for Dielectric and Piezoelectric Responses in Superlattices
• A comparative DMFT study of the eg-orbital Hubbard model in thin films