1. Huge mobility difference between the neutral and charged steps on 180° domain walls of PbTiO3 by first-principles calculations.
- Author
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Fang, Zhong, Wang, Yu-Jia, Tang, Yun-Long, Zhu, Yin-Lian, and Ma, Xiu-Liang
- Subjects
- *
FERROELECTRIC crystals , *PHOTOVOLTAIC effect - Abstract
The microscopic mechanism of ferroelectric switching is the motion of domain walls, which is actually accomplished by the movement of tiny steps on the domain walls. Using first-principles calculations, the detailed polarization structures and the motion barriers of neutral and charged steps on 180° domain walls of prototypical ferroelectrics PbTiO3 are elaborately revealed in this study. While the Bloch components get weakened near all neutral steps, they become weakened/strengthened near the head-to-head/tail-to-tail charged steps. The neutral step possesses a lower formation energy but a higher migration barrier, indicating that the charged step could move faster. Based on these results, the possible motion picture of steps on one 180° domain wall of tetragonal ferroelectrics is proposed, which provides a better understanding of the mechanism of domain wall motion and may shed light on the future development of domain wall–based functional devices. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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