期刊
APPLIED PHYSICS LETTERS
卷 120, 期 5, 页码 -出版社
AIP Publishing
DOI: 10.1063/5.0078004
关键词
-
资金
- Beijing Natural Science Foundation [JQ20009]
- National Natural Science Foundation of China [51790494, 52072209, 12088101]
This study investigates different types of domain walls in niobate-based ferroelectric perovskite KNbO3 using first-principles calculations, and finds that Nb-O hybridization plays a critical role in the formation and motion of domain walls.
Niobate-based ferroelectric perovskites have been an important group of functional materials. Since the formation and dynamics of domain walls are decisive to the properties of ferroelectrics, in this study, a representative orthorhombic niobate-based ferroelectric perovskite, i.e., KNbO3, is studied by using first-principles calculation. Three types of domain walls with permissible walls located at crystallographic planes, including uncharged 180 & DEG;, 120 & DEG;, and 90 & DEG; domain walls, are selected for simulation. The formation energy, intrinsic energy barrier of domain-wall motion, and the electronic configuration are systematically analyzed. We discover that the formation energy is associated with the variation of Nb-O hybridization at the domain wall, while the intrinsic energy barrier of the domain-wall motion depends on the dynamical change of Nb-O hybridization along the transition path. Therefore, we propose that the Nb-O hybridization plays a critical role in the formation and motion of domain walls in niobate-based ferroelectrics.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据