Competing phases and domain structures of ferroelectric perovskites: the benefit of epitaxial (110) growth
Fuente:
arXiv
Gespeichert in:
| Hauptverfasser: | , , |
|---|---|
| Format: | Preprint |
| Veröffentlicht: |
2026
|
| Schlagworte: | |
| Online-Zugang: | |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| _version_ | 1866909026365734912 |
|---|---|
| author | Hsu, Lan-Tien Nishimatsu, Takeshi Grünebohm, Anna |
| author_facet | Hsu, Lan-Tien Nishimatsu, Takeshi Grünebohm, Anna |
| contents | Strain and domain engineering offer powerful routes to control phase and domain stability in ferroelectric thin films. While most studies have focused on (100)-oriented growth, the impact of lower-symmetry orientations remains underexplored. We address this gap in knowledge with first-principles based molecular dynamics simulation for the example of prototypical ferroelectric perovskites under (110) strain. Epitaxial (110) strains may indeed outperform the widely studied (100) orientation, as even modest strain values stabilize a diverse set of metastable nanoscale states with potential high functional tunability. In this regime, the films exhibit multidomain configurations with domain wall normal oriented along the clamped in-plane or the relaxed out-of-plane directions and heterophases in BaTiO$_3$ and KNbO$_3$. Besides, complex superdomain patterns and antiferroelectric-like domains are observed in PbTiO$_3$. These metastable nanoscale configurations may allow for large reversible responses. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2601_02118 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Competing phases and domain structures of ferroelectric perovskites: the benefit of epitaxial (110) growth Hsu, Lan-Tien Nishimatsu, Takeshi Grünebohm, Anna Materials Science Strain and domain engineering offer powerful routes to control phase and domain stability in ferroelectric thin films. While most studies have focused on (100)-oriented growth, the impact of lower-symmetry orientations remains underexplored. We address this gap in knowledge with first-principles based molecular dynamics simulation for the example of prototypical ferroelectric perovskites under (110) strain. Epitaxial (110) strains may indeed outperform the widely studied (100) orientation, as even modest strain values stabilize a diverse set of metastable nanoscale states with potential high functional tunability. In this regime, the films exhibit multidomain configurations with domain wall normal oriented along the clamped in-plane or the relaxed out-of-plane directions and heterophases in BaTiO$_3$ and KNbO$_3$. Besides, complex superdomain patterns and antiferroelectric-like domains are observed in PbTiO$_3$. These metastable nanoscale configurations may allow for large reversible responses. |
| title | Competing phases and domain structures of ferroelectric perovskites: the benefit of epitaxial (110) growth |
| topic | Materials Science |
| url | https://arxiv.org/abs/2601.02118 |