Dislocation-induced flexoelectricity in SrTiO$_3$ nanostructure from first principles
Fuente:
arXiv
Salvato in:
| Autori principali: | , , |
|---|---|
| Natura: | Preprint |
| Pubblicazione: |
2024
|
| Soggetti: | |
| Accesso online: | |
| Tags: |
Aggiungi Tag
Nessun Tag, puoi essere il primo ad aggiungerne!!
|
| _version_ | 1866911982745026560 |
|---|---|
| author | Yamauchi, Kunihiko Nguyen, Thi Phuong Thao Oguchi, Tamio |
| author_facet | Yamauchi, Kunihiko Nguyen, Thi Phuong Thao Oguchi, Tamio |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2408_04985 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Dislocation-induced flexoelectricity in SrTiO$_3$ nanostructure from first principles Yamauchi, Kunihiko Nguyen, Thi Phuong Thao Oguchi, Tamio Materials Science 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. |
| title | Dislocation-induced flexoelectricity in SrTiO$_3$ nanostructure from first principles |
| topic | Materials Science |
| url | https://arxiv.org/abs/2408.04985 |