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Theoretical modeling of antiferrodistortive phase transition for SrTiO_3 ultrathin films

机译:SrTiO_3超薄膜反铁畸变相变的理论模型

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摘要

Combining group-theoretical analysis and first-principles density functional theory calculations, we confirm thepretically the antiferrodistortive phase transition in ultrathin SrTiO_3 (001) TiO_2-terminated films and compare it with a similar transition in the bulk. We demonstrate phonon softening at the M point of the surface Brillouin zone and analyze the change in the calculated electronic and phonon properties upon phase transition.
机译:结合组理论分析和第一性原理密度泛函理论计算,我们确定了超薄SrTiO_3(001)TiO_2端接薄膜中的反铁畸变相变,并将其与整体中的类似相变进行了比较。我们证明了布里渊区表面M点处的声子软化,并分析了相变后计算出的电子和声子性质的变化。

著录项

  • 来源
    《Physical review》 |2013年第24期|241407.1-241407.4|共4页
  • 作者单位

    Max Planck Institute for Solid State Research, Stuttgart, Germany;

    Max Planck Institute for Solid State Research, Stuttgart, Germany,Department of Quantum Chemistry, St. Petersburg State University, Peterhof, Russia;

    Max Planck Institute for Solid State Research, Stuttgart, Germany,Institute for Solid State Physics, University of Latvia, Riga, Latvia;

    Max Planck Institute for Solid State Research, Stuttgart, Germany,Institute for Solid State Physics, University of Latvia, Riga, Latvia;

    Max Planck Institute for Solid State Research, Stuttgart, Germany;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    oxide surfaces; other topics in materials science (restricted to new topics in section 81);

    机译:氧化物表面材料科学中的其他主题(仅限于第81节中的新主题);

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