论文标题
质子交换linbo3（i）的摘要研究：结构，热力学，介电和光学特性
Ab initio study of proton-exchanged LiNbO3(I): Structural, thermodynamic, dielectric, and optical properties
论文作者
论文摘要
使用第一原理计算，我们研究了散装质子交换的硝酸锂的地面结构，该结构也称为氯酸氢，并广泛用于波导中。热力学有助于在不同的环境条件下建立最有利的非极性表面以及缺水和富含水的相位，我们将其分别称为“脱水”和“再生”相。我们计算低频介电响应和不同阶段的氯化氢的光学折射率。与Niobate锂相比，介电常数大大增强。在较短的波长下，每个相之间的折射率变化，并且与尼贝特锂有鲜明的对比。我们的研究表征了该化合物的结构和热不稳定性，并揭示了其出色的介电和光学特性，这在将来在波导中可能很重要。
Using first principles calculations, we study the ground-state structure of bulk proton-exchanged lithium niobate, which is also called hydrogen niobate and is widely used in waveguides. Thermodynamics helps to establish the most favorable nonpolar surface as well as the water-deficient and water-rich phases under different ambient conditions, which we refer to as "dehydrated" and "rehydrated" phases, respectively. We compute the low-frequency dielectric response and the optical refractive indices of hydrogen niobate in different phases. The dielectric constant is greatly enhanced compared to lithium niobate. At shorter wavelengths, the refractive indices vary between each phase and have a sharp contrast to lithium niobate. Our study characterizes the structures and thermal instabilities of this compound and reveals its excellent dielectric and optical properties, which can be important in the future application in waveguides.
