Enhanced polarization in strained BaTiO$_3$ from first principles
| dc.creator | Neaton, J. B. | |
| dc.creator | Hsueh, C. -L. | |
| dc.creator | Rabe, K. M. | |
| dc.date | 2002-04-23 | |
| dc.date.accessioned | 2026-07-07T02:45:11Z | |
| dc.date.available | 2026-07-07T02:45:11Z | |
| dc.description | The structure, polarization, and zone-center phonons of bulk tetragonal BaTiO$_3$ under compressive epitaxial stress are calculated using density functional theory within the local density approximation. The polarization, computed using the Berry-phase formalism, increases with increasing tetragonality and is found to be enhanced by nearly 70% for the largest compressive misfit strain considered (-2.28%). The results are expected to be useful for the analysis of coherent epitaxial BaTiO$_3$ thin films and heterostructures grown on perovskite substrates having a smaller lattice constant, such as SrTiO$_3$. | |
| dc.description | MRS Proceedings, Spring 2002 | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0204511 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0204511 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/19209 | |
| dc.subject | Materials Science | |
| dc.title | Enhanced polarization in strained BaTiO$_3$ from first principles | |
| dc.type | text |