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Quantification of octahedral rotations in strained LaAlO3 films via synchrotron x-ray diffraction

R. L. Johnson-Wilke, D. Marincel, S. Zhu, M. P. Warusawithana, A. Hatt, J. Sayre, K. T. Delaney, R. Engel-Herbert, C. M. Schlepütz, J.-W. Kim, V. Gopalan, N. A. Spaldin, D. G. Schlom, P. J. Ryan, and S. Trolier-McKinstry
Phys. Rev. B 88, 174101 – Published 1 November 2013

Abstract

In recent years, there has been an increased interest in octahedral rotations in perovskite materials, particularly on their response to strain in epitaxial thin films. The current theoretical framework assumes that rotations are affected primarily through the change in in-plane lattice parameters imposed by coherent heteroepitaxy on a substrate of different lattice constant. This model, which permits prediction of the thin-film rotational pattern using first-principles density functional theory, has not been tested quantitatively over a range of strain states. To assess the validity of this picture, coherent LaAlO3 thin films were grown on SrTiO3, NdGaO3, LaSrAlO4, NdAlO3, and YAlO3 substrates to achieve strain states ranging from +3.03% to 2.35%. The out-of-plane and in-plane octahedral rotation angles were extracted from the intensity of superlattice reflections measured using synchrotron x-ray diffraction. Density functional calculations show that no measurable change in intrinsic defect concentration should occur throughout the range of accessible strain states. Thus, the measured rotation angles were compared with those calculated previously for defect-free films. [Hatt and Spaldin, Phys. Rev. B 82, 195402 (2010)]. Good agreement between theory and experiment was found, suggesting that the current framework correctly captures the appropriate physics in LaAlO3.

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  • Received 26 May 2013

DOI:https://doi.org/10.1103/PhysRevB.88.174101

©2013 American Physical Society

Authors & Affiliations

R. L. Johnson-Wilke1, D. Marincel1, S. Zhu2, M. P. Warusawithana3, A. Hatt4, J. Sayre5, K. T. Delaney5, R. Engel-Herbert1, C. M. Schlepütz6, J.-W. Kim6, V. Gopalan1, N. A. Spaldin7, D. G. Schlom2,8, P. J. Ryan6, and S. Trolier-McKinstry1

  • 1Materials Science and Engineering Department and Materials Research Institute, The Pennsylvania State University, University Park, Pennsylvania 16802, USA
  • 2Department of Materials Science and Engineering, Cornell University, Ithaca, New York 14853, USA
  • 3National High Magnetic Field Laboratory, Department of Physics, Florida State University, Tallahassee, Florida 32306, USA
  • 4Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
  • 5Materials Department, University of California, Santa Barbara, California 93106, USA
  • 6Advanced Photon Source, Argonne National Laboratory, Argonne, Illinois 60439, USA
  • 7Materials Theory, ETH Zurich, Wolfgang-Pauli-Strasse 27, 8093 Zurich, Switzerland
  • 8Kavli Institute at Cornell for Nanoscale Science, Ithaca, New York 14853, USA

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Vol. 88, Iss. 17 — 1 November 2013

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