Coupling Effect between mechanical and electric properties in nano-structured ferroelectrics

在这项研究中，纳米结构铁电体的原子和电子结构（例如，纳米薄膜和纳米线）以及机械变形和铁电性之间的耦合效应，即多物理性质，已经使用严格的从头算（第一原理）密度泛函理论计算进行了研究。我们揭示了纳米结构铁电体的特征表面和边缘结构决定了铁电性，

In this study, atomistic and electronic structures of nano-structured ferroelectrics (e.g., nano-films and nano-wires) and the coupling effect between mechanical deformation and ferroelectricity, namely, multi-physics properties, have been investigated using rigorous ab initio (first-principles) density-functional theory calculations. We have revealed that the characteristic surface and edge structures of nano-structured ferroelectrics dominate the ferroelectricity, and that f