| Автор | Jorge Íñiguez |
| Автор | Alberto García |
| Автор | J M Perez-Mato |
| Дата выпуска | 2000-06-26 |
| dc.description | We have performed detailed first-principles calculations to determine the eigenvectors of the zone-centre modes of hexagonal BaTiO<sub>3</sub> and shown that the experimentally relevant soft modes can be represented as suitable combinations of basic local distortions taken directly from the better known perovskite phase. The hexagonal structure provides a testing ground for the analysis of the influence of the stacking of TiO<sub>6</sub> octahedra; in particular, its effect on the energetics of the chains of dipoles which are the essential element in the instabilities of the perovskite BaTiO<sub>3</sub>. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | Analysis of soft optical modes in hexagonal BaTiO<sub>3</sub>: transference of perovskite local distortions |
| Тип | lett |
| DOI | 10.1088/0953-8984/12/25/101 |
| Electronic ISSN | 1361-648X |
| Print ISSN | 0953-8984 |
| Журнал | Journal of Physics: Condensed Matter |
| Том | 12 |
| Первая страница | L387 |
| Последняя страница | L391 |
| Выпуск | 25 |
