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, Roman Engel-Herbert, C. M. Schlepütz, J. W. Kim, Venkatraman Gopalan, N. A. Spaldin, D. G. Schlom, P. J. Ryan, Susan E. Trolier-McKinstry

Research output: Contribution to journalArticle

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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.. Good agreement between theory and experiment was found, suggesting that the current framework correctly captures the appropriate physics in LaAlO3.

Original languageEnglish (US)
Article number174101
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume88
Issue number17
DOIs
StatePublished - Nov 1 2013

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Synchrotrons
synchrotrons
x ray diffraction
Diffraction
X rays
Thin films
Lattice constants
Density functional theory
thin films
Defects
Epitaxial films
defects
Substrates
Epitaxial growth
Perovskite
lattice parameters
Physics
density functional theory
physics
predictions

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Johnson-Wilke, R. L. ; Marincel, D. ; Zhu, S. ; Warusawithana, M. P. ; Hatt, A. ; Sayre, J. ; Delaney, K. T. ; Engel-Herbert, Roman ; Schlepütz, C. M. ; Kim, J. W. ; Gopalan, Venkatraman ; Spaldin, N. A. ; Schlom, D. G. ; Ryan, P. J. ; Trolier-McKinstry, Susan E. / Quantification of octahedral rotations in strained LaAlO3 films via synchrotron x-ray diffraction. In: Physical Review B - Condensed Matter and Materials Physics. 2013 ; Vol. 88, No. 17.
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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.. Good agreement between theory and experiment was found, suggesting that the current framework correctly captures the appropriate physics in LaAlO3.",
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Johnson-Wilke, RL, Marincel, D, Zhu, S, Warusawithana, MP, Hatt, A, Sayre, J, Delaney, KT, Engel-Herbert, R, Schlepütz, CM, Kim, JW, Gopalan, V, Spaldin, NA, Schlom, DG, Ryan, PJ & Trolier-McKinstry, SE 2013, 'Quantification of octahedral rotations in strained LaAlO3 films via synchrotron x-ray diffraction', Physical Review B - Condensed Matter and Materials Physics, vol. 88, no. 17, 174101. https://doi.org/10.1103/PhysRevB.88.174101

Quantification of octahedral rotations in strained LaAlO3 films via synchrotron x-ray diffraction. / Johnson-Wilke, R. L.; Marincel, D.; Zhu, S.; Warusawithana, M. P.; Hatt, A.; Sayre, J.; Delaney, K. T.; Engel-Herbert, Roman; Schlepütz, C. M.; Kim, J. W.; Gopalan, Venkatraman; Spaldin, N. A.; Schlom, D. G.; Ryan, P. J.; Trolier-McKinstry, Susan E.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 88, No. 17, 174101, 01.11.2013.

Research output: Contribution to journalArticle

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T1 - Quantification of octahedral rotations in strained LaAlO3 films via synchrotron x-ray diffraction

AU - Johnson-Wilke, R. L.

AU - Marincel, D.

AU - Zhu, S.

AU - Warusawithana, M. P.

AU - Hatt, A.

AU - Sayre, J.

AU - Delaney, K. T.

AU - Engel-Herbert, Roman

AU - Schlepütz, C. M.

AU - Kim, J. W.

AU - Gopalan, Venkatraman

AU - Spaldin, N. A.

AU - Schlom, D. G.

AU - Ryan, P. J.

AU - Trolier-McKinstry, Susan E.

PY - 2013/11/1

Y1 - 2013/11/1

N2 - 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.. Good agreement between theory and experiment was found, suggesting that the current framework correctly captures the appropriate physics in LaAlO3.

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