Abstract
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°, 120°, and 90° 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.
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