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

在本研究中，采用严格的从头算（第一性原理）密度泛函理论计算，研究了纳米结构铁电体（如纳米薄膜和纳米线）的原子和电子结构以及机械变形与铁电体之间的耦合效应，即多物理场性质。我们发现纳米结构铁电体的表面和边缘结构在铁电性中占主导地位

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