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arXiv 1502.05489cond-mat.mtrl-sci
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III-V半导体中非线性压电性的起源：内部应变和键离子性的混合泛函密度泛函理论

Origin of non-linear piezoelectricity in III-V semiconductors: Internal strain and bond ionicity from hybrid-functional density functional theory

Miguel A. Caro, Stefan Schulz, Eoin P. O'Reilly

发表信息：
Phys. Rev. B 91, 075203 (2015)
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摘要：

我们推导出了锌-Ⅲ-V族半导体{Al，Ga，In}-{N，P，As，Sb}的一阶和二阶压电系数。所得结果是在密度泛函理论和电极化的强度的Berry相理论的框架内，用Heyd-Scuseria-Ernzerhof混合泛函方法得到的.为了实现一个有意义的解释的结果，我们建立了一个直观的唯象模型的基础上描述的内部应变和动态的电子电荷中心。我们详细讨论了一阶和二阶内部应变效应，以及应变引起的电离度变化。这种分析表明，相对较大的重要性，在III-V的非线性压电效应相比，线性的出现，因为一个微妙的平衡之间的离子极化的贡献，由于内部应变弛豫效应，和贡献，由于宏观和内部应变引起的电子电荷重新分布。

英文摘要：

We derive first- and second-order piezoelectric coefficients for the zinc-blende III-V semiconductors, {Al,Ga,In}-{N,P,As,Sb}. The results are obtained within the Heyd-Scuseria-Ernzerhof hybrid-functional approach in the framework of density functional theory and the Berry-phase theory of electric polarization. To achieve a meaningful interpretation of the results, we build an intuitive phenomenological model based on the description of internal strain and the dynamics of the electronic charge centers. We discuss in detail first- and second-order internal strain effects, together with strain-induced changes in ionicity. This analysis reveals that the relatively large importance in the III-Vs of non-linear piezoelectric effects compared to the linear ones arises because of a delicate balance between the ionic polarization contribution due to internal strain relaxation effects, and the contribution due to the electronic charge redistribution induced by macroscopic and internal strain.

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