| Автор | R I Eglitis |
| Автор | E A Kotomin |
| Автор | G Borstel |
| Автор | S Dorfman |
| Дата выпуска | 1998-07-20 |
| dc.description | The atomic and electronic structures of Nb impurities in doped perovskite crystals are calculated using the semi-empirical quantum chemical method of the intermediate neglect of the differential overlap (INDO) and a supercell model. When seven Ta ions are replaced by seven Nb ions, the latter clearly demonstrate self-ordering effects which are related to the experimentally observed impurity-induced phase transition. A single Nb impurity reveals an off-centre displacement which is very close to that found in XAFS experiments. The relevant energy gain is very small, approximately 0.0375 eV, which is much smaller than the Nb-clustering energy gain (0.12 eV). These results led us to the conclusion that such self-ordered high-symmetry seven-ion clusters are stable in a matrix. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | Semi-empirical calculations of the Nb-ion positions in doped crystals |
| Тип | paper |
| DOI | 10.1088/0953-8984/10/28/008 |
| Electronic ISSN | 1361-648X |
| Print ISSN | 0953-8984 |
| Журнал | Journal of Physics: Condensed Matter |
| Том | 10 |
| Первая страница | 6271 |
| Последняя страница | 6276 |
| Выпуск | 28 |
