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首页> 外文期刊>Physical review >Magneli-like phases in epitaxial anatase TiO2 thin films
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Magneli-like phases in epitaxial anatase TiO2 thin films

机译：外延锐钛矿型TiO2薄膜中的Magneli相

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摘要

Using high-resolution transmission electron microscopy and image simulation techniques in combination with ab initio calculations, we show the existence of two different superlattices of crystallographic shear planes, analogous to the Magneli phases of rutile, in oxygen-deficient films of anatase TiO_2 epitaxially grown on LaAlC>3 substrates. (103)- and (lOl)-oriented shear plane structures are detected in the outer film region and in proximity of the film/substrate interface, respectively. We show that these shear planes are characterized by TiO-like cubic local structures, which can deviate from the Ti_nO2_(2N-1) stoichiometry of the classical rutile-derived Magneli phases, particularly in the outer part of the film. Computed formation energies provide insights into the thermodynamic stability of the observed structures and their relations to the growth dynamics.
机译：使用高分辨率透射电子显微镜和图像模拟技术结合从头计算，我们显示了在外延生长的锐钛矿型TiO_2缺氧薄膜中存在类似于金红石型Magneli相的晶体剪切平面的两个不同超晶格的存在。 LaAlC> 3的底物。 （103）和（101）取向的剪切平面结构分别在外膜区域和在膜/基底界面附近被检测到。我们表明，这些剪切平面的特征是类似TiO的立方局部结构，该结构可以偏离经典金红石型Magneli相的Ti_nO2_（2N-1）化学计量，特别是在薄膜的外部。计算的地层能量提供了对观察到的结构的热力学稳定性及其与生长动力学关系的洞察力。

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  • 来源
    《Physical review》 |2012年第10期|p.104110.1-104110.6|共6页
  • 作者

    R. Ciancio; E. Carlino; G. Rossi; C. Anita; U. Scotti di Uccio; A. Vittadini; A. Selloni;

  • 作者单位

    CNR-IOM TASC, Area Science Park, Basovizza S.S. 14 Km 163.5,1-34149 Trieste, Italy;

    CNR-IOM TASC, Area Science Park, Basovizza S.S. 14 Km 163.5,1-34149 Trieste, Italy;

    CNR-IOM TASC, Area Science Park, Basovizza S.S. 14 Km 163.5,1-34149 Trieste, Italy,Department of Physics, University of Milano, Via Celoria 16,1-20100 Milano, Italy;

    CNR-SPIN and Dipartimento di Scienze Fisiche, Complesso Universitario di Monte SAngelo, Via Cintia, 1-80126 Napoli, Italy;

    CNR-SPIN and Dipartimento di Scienze Fisiche, Complesso Universitario di Monte SAngelo, Via Cintia, 1-80126 Napoli, Italy;

    CNR-ISTM and CR-INSTM 'Village' do Department of Chemical Sciences, University of Padua, Via Marzolo 1,1-35131 Padova, Italy,CNR-IOM TASC, Area Science Park, Basovizza S.S. 14 Km 163.5,1-34149 Trieste, Italy;

    Department of Chemistry, Princeton University, Princeton, NJ 08544, USA;

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  • 正文语种 eng
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  • 关键词

    composition, segregation; defects and impurities; thin film structure and morphology; density functional theory, local density approximation, gradient and other corrections;

    机译：组成;隔离;缺陷和杂质;薄膜的结构和形态;密度泛函理论;局部密度近似;梯度和其他校正;

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