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Prediction of a metastable phase of silicon in the Ibam structure

机译：Ibam结构中硅的亚稳相的预测

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摘要

In a study aimed at finding new useful forms of silicon, we use an ab initio random structure searching (AIRSS) method to identify a new phase of silicon in the Ibam structure. The Ibam phase is found to be semimetallic within density functional theory with a small band overlap, and it is expected that quasiparticle corrections using the GW approximation would yield a semiconducting state with a small band gap. Calculation of the lattice dynamics reveals that the structure is locally stable. Enthalpy-pressure relations are calculated for the Ibam structure as well as all other known Si structures, including the previously predicted phases st12 and bet. These results indicate that Ibam silicon is metastable over the pressure range considered. Calculated coexistence pressures of the other known phase transitions are in good agreement with experimental observation.
机译：在一项旨在寻找新的有用形式的硅的研究中，我们使用从头算随机结构搜索（AIRSS）方法来识别Ibam结构中新的硅相。在密度泛函理论中，伊巴姆相是半金属的，具有小的带隙重叠，并且可以预料，使用GW近似法的准粒子校正将产生带隙小的半导体状态。晶格动力学的计算表明该结构是局部稳定的。计算伊巴姆结构以及所有其他已知的硅结构的焓压关系，包括先前预测的阶段st12和bet。这些结果表明，伊巴姆硅在所考虑的压力范围内是亚稳的。计算出的其他已知相变的共存压力与实验观察非常吻合。

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  • 来源
    《Physical review》 |2012年第2期|p.024116.1-024116.5|共5页
  • 作者

    Brad D. Malone; Marvin L. Cohen;

  • 作者单位

    Department of Physics, University of California, Berkeley, California, 94720, USA and Material Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA;

    Department of Physics, University of California, Berkeley, California, 94720, USA and Material Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA;

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  • 原文格式 PDF
  • 正文语种 eng
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  • 关键词

    elemental semiconductors; metastable phases; elemental solids;

    机译：元素半导体亚稳相元素固体;

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