| Автор | P W M Jacobs |
| Автор | E A Kotomin |
| Автор | A Stashans |
| Автор | E V Stefanovich |
| Автор | I Tale |
| Дата выпуска | 1992-09-14 |
| dc.description | Microscopic quantum chemical calculations and simulations based on atom-atom potentials have been undertaken for hole self-trapping in pure corundum ( alpha -Al<sub>2</sub>O<sub>3</sub>) crystals. A comparison of different modes of ionic relaxation during hole trapping has shown that the inward Jahn-Teller 40% displacement of two O ions accompanied by the 20% outward displacement of the two nearest Al ions is energetically the most favourable. Eighty per cent of the hole density is concentrated on these two O ions, thus confirming that a small-radius two-site polaron model similar to that for alkali halides (the V<sub>K</sub> centre), is applicable here. The calculated absorption energy of the STH (2.9 eV) is close to that observed experimentally. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | Quantum chemical simulations of hole self-trapping in corundum |
| Тип | paper |
| DOI | 10.1088/0953-8984/4/37/001 |
| Electronic ISSN | 1361-648X |
| Print ISSN | 0953-8984 |
| Журнал | Journal of Physics: Condensed Matter |
| Том | 4 |
| Первая страница | 7531 |
| Последняя страница | 7544 |
| Аффилиация | P W M Jacobs; Center for Chem. Phys., Univ. of Western Ontario, London, Ont., Canada |
| Аффилиация | E A Kotomin; Center for Chem. Phys., Univ. of Western Ontario, London, Ont., Canada |
| Аффилиация | A Stashans; Center for Chem. Phys., Univ. of Western Ontario, London, Ont., Canada |
| Аффилиация | E V Stefanovich; Center for Chem. Phys., Univ. of Western Ontario, London, Ont., Canada |
| Аффилиация | I Tale; Center for Chem. Phys., Univ. of Western Ontario, London, Ont., Canada |
| Выпуск | 37 |
