1. Dislocation-induced flexoelectricity in SrTiO$_3$ nanostructure from first principles
- Author
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Yamauchi, Kunihiko, Nguyen, Thi Phuong Thao, and Oguchi, Tamio
- Subjects
Condensed Matter - Materials Science - Abstract
Flexoelectricity refers to a linear coupling between the electric polarization and the strain gradient, such as bending or asymmetric compression. This effect is enhanced in nano-scale structures, where grain boundaries or dislocation cores induce the strain gradient. In this study, we theoretically investigate the flexoelectric polarization induced by misfit dislocations in a thin film. A nano-scale dislocation structure is modeled in a periodic SrTiO$_3$ supercell, and then the structure is optimized by using neural-network-potential and first-principles approaches. We point out that a pyramidal TiO$_5$ coordination forms near the dislocation cores, which in turn dominantly causes the sizable flexoelectric polarization., Comment: 5 pages, 4 figures, submitted for publication
- Published
- 2024