Origin of the Bloch-type polarization components at the 180° domain walls in ferroelectric PbTiO3

作者：Yujia Wang, D. Chen, Y. L. Tang, Yin‐Lian Zhu, Xiuliang Ma · 发表于：Journal of Applied Physics · 年份：2014 · DOI：10.1063/1.4904192 · 被引用次数：28 · 研究领域：Ferroelectric and Piezoelectric Materials、Photorefractive and Nonlinear Optics、Acoustic Wave Resonator Technologies

Determination of atomic and electronic structures of ferroelectric domain walls is crucial to understand and explore their unusual properties. Using first-principles calculations based on the density functional theory, we explored the atomic and electronic structures of 180° domain walls in PbTiO3, in order to understand the origin of Bloch-type polarization components. It is found that Bloch-type polarization components originate from the large displacements of Pb atoms and the Pb-O hybridization at the domain walls. The development of Bloch-type polarization components significantly reduce the domain wall energies and change the Peierls barriers of domain wall motion in different orientations.