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A quantum-mechanical model of dilatation dipoles in topochemical synthesis of silicon carbide from silicon

机译：硅碳化硅碳化硅膨胀宜梨铜倍数量子 - 机械模型

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摘要

The interaction between a silicon vacancy and a carbon atom formed in silicon during the topochemical synthesis of silicon carbide from silicon has been calculated using the density functional theory method. It has been shown that the silicon vacancy and the carbon atom are attracted to each other, and the strongest attraction is observed in the aOE (c) 111 > direction. It has been established that there a qualitative agreement between the quantum-mechanical theory and the theory based on the Green's function method for point defects. It has been concluded that the silicon vacancy and the carbon atom form a bound state in silicon. The effective stiffness coefficient of this coupling in the aOE (c) 111 > direction has been estimated to be 5 eV/(2).
机译：用密度泛函理论方法计算了硅拓扑化学合成碳化硅过程中，硅空位与硅中形成的碳原子之间的相互作用。结果表明，硅空位和碳原子相互吸引，在aOE（c）111>方向观察到最强的吸引。量子力学理论和基于格林函数方法的点缺陷理论在定性上是一致的。结果表明，硅空位和碳原子在硅中形成束缚态。在aOE（c）111>方向上，这种耦合的有效刚度系数估计为5 eV/（2）。

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  • 来源
    《Physics of the solid state》 |2017年第6期|共4页
  • 作者

    Kukushkin S. A.; Osipov A. V.;

  • 作者单位

    Russian Acad Sci Inst Problems Mech Engn Bolshoi Pr 61 St Petersburg 199178 Russia;

    Russian Acad Sci Inst Problems Mech Engn Bolshoi Pr 61 St Petersburg 199178 Russia;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 固体物理学;
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