材料中的线性与非线性电光效应
Linear versus nonlinear electro-optic effects in materials
摘要：
首次提出了两种计算非线性电光张量的方案。在第一种方案中，我们计算了有限电场下结构的线性电光张量，而在第二种方案中，我们计算了有限电场下结构的折射率。这种方案适用于Pb（Zr，Ti）O $_{3}$和BaTiO $_{3}$铁电氧化物。它被发现重现最近观察到的功能，即为什么Pb（Zr $_{0.52}$ Ti $_{0.48}$）O $_{3}$采用主要是线性的EO响应，而BaTiO $_{3}$表现出强烈的非线性转换之间的电和光性能。此外，原子的洞察力所提出的从头算方案揭示了这种定性不同的响应的起源，在一些声子模式的频率和一些力常数的场诱导行为。
英文摘要：
Two schemes are proposed to compute the nonlinear electro-optic (EO) tensor for the first time. In the first scheme, we compute the linear EO tensor of the structure under a finite electric field, while we compute the refractive index of the structure under a finite electric field in the second scheme. Such schemes are applied to Pb(Zr,Ti)O$_{3}$ and BaTiO$_{3}$ ferroelectric oxides. It is found to reproduce a recently observed feature, namely why Pb(Zr$_{0.52}$Ti$_{0.48}$)O$_{3}$ adopts a mostly linear EO response while BaTiO$_{3}$ exhibits a strongly nonlinear conversion between electric and optical properties. Furthermore, the atomistic insight provided by the proposed ab-initio scheme reveals the origin of such qualitatively different responses, in terms of the field-induced behavior of the frequencies of some phonon modes and of some force constants.
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