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首页> 外文期刊>Japanese Journal of Applied Physics. Part 1, Regular Papers, Brief Communications & Review Papers >First-principles Study of Microscopic Origin of Piezoelectric Effect in α-Quartz
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First-principles Study of Microscopic Origin of Piezoelectric Effect in α-Quartz

机译：α-石英压电效应微观起源的第一性原理研究

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摘要

Using a first-principles approach based on the density-functional theory, the piezoelectric properties of α-quartz are calculated. The computation is based on local-density approximation (LDA) and the density-functional perturbation theory (DFPT), directly yielding appropriate piezoelectric stress coefficients. The calculated results are in agreement with the experimental results. The internal piezoelectric coefficients e_(11, int) and e_(14, int) is decomposed into each ion and SiO_4 tetrehedron in the primitive cell, respectively. In ionic decomposition, the ions most responsible for piezoelectric effects are Si_1~(4+), O_2~(2-), and O_3~(2-). In tetrahedral decomposition, the tetrahedra centered by Si_2~(4+) and Si_3~(4+) exhibit a higher piezoelectric coefficient than the tetrahedron centered by Si_1~(4+). The reason for these phenomena has been interpreted to be the difference between the geometric orientations of these two kinds of tetrahedra in α-quartz with respect to strain tensors.
机译：使用基于密度泛函理论的第一性原理方法，计算了α-石英的压电特性。该计算基于局部密度近似（LDA）和密度泛函微扰理论（DFPT），直接得出适当的压电应力系数。计算结果与实验结果吻合。内部压电系数e_（11，int）和e_（14，int）分别分解为原始单元中的每个离子和SiO_4四面体。在离子分解中，最负责压电效应的离子是Si_1〜（4 +），O_2〜（2-）和O_3〜（2-）。在四面体分解中，以Si_2〜（4+）和Si_3〜（4+）为中心的四面体比以Si_1〜（4+）为中心的四面体具有更高的压电系数。这些现象的原因已被解释为这两种四面体在α石英中相对于应变张量的几何取向之间的差异。

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