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Quantification of octahedral rotations in strained LaAlO_3 films via synchrotron x-ray diffraction

机译:通过同步加速器X射线衍射量化LaAlO_3应变薄膜中的八面体旋转

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摘要

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 LaAlO_3 thin films were grown on SrTiO_3, NdGaO_3, LaSrAIO_4, NdAlO_3, and YAlO_3 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 LaAlO_3
机译:近年来,人们对钙钛矿材料的八面体旋转越来越感兴趣,尤其是它们对外延薄膜中应变的响应。当前的理论框架假设旋转主要受相干异质外加在不同晶格常数的基板上施加的面内晶格参数变化的影响。该模型允许使用第一原理密度泛函理论预测薄膜旋转模式,尚未在一系列应变状态下进行定量测试。为了评估该图片的有效性,在SrTiO_3,NdGaO_3,LaSrAIO_4,NdAlO_3和YAlO_3衬底上生长了相干的LaAlO_3薄膜,以实现+ 3.03%至-2.35%的应变状态。从使用同步加速器X射线衍射测量的超晶格反射强度中提取平面外和平面内八面体旋转角。密度泛函计算表明,在可达到的应变状态范围内,固有缺陷浓度不应发生可测量的变化。因此,将测得的旋转角度与先前针对无缺陷薄膜计算的旋转角度进行了比较。 [Hatt和Spaldin,物理学。 B 82,195402(2010)。在理论和实验之间找到了很好的一致性,这表明当前框架正确地捕获了LaAlO_3中的适当物理学。

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  • 来源
    《Physical review》 |2013年第17期|174101.1-174101.8|共8页
  • 作者单位

    Materials Science and Engineering Department and Materials Research Institute, The Pennsylvania State University, University Park, Pennsylvania 16802, USA;

    Materials Science and Engineering Department and Materials Research Institute, The Pennsylvania State University, University Park, Pennsylvania 16802, USA;

    Department of Materials Science and Engineering, Cornell University, Ithaca, New York 14853, USA;

    National High Magnetic Field Laboratory, Department of Physics, Florida State University, Tallahassee, Florida 32306, USA;

    Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA;

    Materials Department, University of California, Santa Barbara, California 93106, USA;

    Materials Department, University of California, Santa Barbara, California 93106, USA;

    Materials Science and Engineering Department and Materials Research Institute, The Pennsylvania State University, University Park, Pennsylvania 16802, USA;

    Advanced Photon Source, Argonne National Laboratory, Argonne, Illinois 60439, USA;

    Advanced Photon Source, Argonne National Laboratory, Argonne, Illinois 60439, USA;

    Materials Science and Engineering Department and Materials Research Institute, The Pennsylvania State University, University Park, Pennsylvania 16802, USA;

    Materials Theory, ETH Zuerich, Wolfgang-Pauli-Strasse 27, 8093 Zuerich, Switzerland;

    Department of Materials Science and Engineering, Cornell University, Ithaca, New York 14853, USA,Kavli Institute at Cornell for Nanoscale Science, Ithaca, New York 14853, USA;

    Advanced Photon Source, Argonne National Laboratory, Argonne, Illinois 60439, USA;

    Materials Science and Engineering Department and Materials Research Institute, The Pennsylvania State University, University Park, Pennsylvania 16802, USA;

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