论文标题
材料中的线性与非线性电形效应
Linear versus nonlinear electro-optic effects in materials
论文作者
论文摘要
提出了两种方案，以首次计算非线性电用量（EO）张量。在第一个方案中，我们在有限的电场下计算结构的线性EO张量，而我们在第二个方案中计算有限电场下的结构的折射率。此类方案应用于Pb（Zr，Ti）O $ _ {3} $和Batio $ _ {3} $ Ferroelectric氧化物。发现它可以复制最近观察到的功能，即为什么PB（Zr $ _ {0.52} $ Ti $ _ {0.48} $）o $ _ {3} $采用Batio $ $ _ {3} $的主要线性eo响应，而电动属性则表现出强烈的非线性转换和optical offerial and Electric和Optical和Optical和Optical属性。此外，提出的AB-Initio方案提供的原子洞察揭示了这种定性不同响应的起源，这是关于某些声子模式和某些力常数的频率的频率行为。
Two schemes are proposed to compute the nonlinear electro-optic (EO) tensor for the first time. In the first scheme, we compute the linear EO tensor of the structure under a finite electric field, while we compute the refractive index of the structure under a finite electric field in the second scheme. Such schemes are applied to Pb(Zr,Ti)O$_{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.
