| Автор | E A Kotomin |
| Автор | R I Eglitis |
| Автор | G Borstel |
| Дата выпуска | 2000-09-04 |
| dc.description | Quantum chemical calculations using the intermediate neglect of the differential overlap (INDO) method, combined with the large unit cell periodic model argue for an existence of the self-trapped electrons in KNbO<sub>3</sub> and KTaO<sub>3</sub> perovskite crystals. An electron in the ground state occupies predominantly t<sub>2g</sub> orbital of a Nb<sup>4+</sup> ion. Its orbital degeneracy is lifted by a combination of the breathing and Jahn-Teller modes where four nearest equatorial O atoms are displaced outwards and two oxygens shift inwards along the z axis. Triplet exciton is shown to be in a good approximation of a pair of nearest Jahn-Teller electron and hole polarons (a bipolaron) which is very likely responsible for the `green' luminescence observed in these crystals. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | Quantum chemical modelling of electron polarons and excitons in ABO<sub>3</sub> perovskites |
| Тип | lett |
| DOI | 10.1088/0953-8984/12/35/101 |
| Electronic ISSN | 1361-648X |
| Print ISSN | 0953-8984 |
| Журнал | Journal of Physics: Condensed Matter |
| Том | 12 |
| Первая страница | L557 |
| Последняя страница | L562 |
| Выпуск | 35 |
