| Автор | F X Zha |
| Автор | J H Zhang |
| Автор | S D Xia |
| Дата выпуска | 1994-08-08 |
| dc.description | The Ti<sup>3+</sup>-Ti<sup>4+</sup> ion pair is proposed experimentally to be responsible for the infrared residual absorption of Ti:Al<sub>2</sub>O<sub>3</sub>. However, no theoretical verification has been presented to date. In this paper, the DV-X<sub>alpha </sub> calculation is performed upon clusters of (Ti<sup>3+</sup>O<sub>6</sub><sup>2-</sup>)<sup>9-</sup>, (Ti<sup>3+</sup>Al<sup>3+</sup>O<sub>9</sub><sup>2-</sup>)<sup>12-</sup> and (Ti<sup>3+</sup>Ti<sup>4+</sup>O<sub>9</sub><sup>2-</sup>)<sup>11-</sup>. Our work not only has interpreted the infrared residual absorption but also has clarified the confusion about the origin of the ultraviolet absorptions. Therefore the Ti<sup>3+</sup>-Ti<sup>4+</sup> pair postulation is strongly supported by our present work. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | Electronic structure of the ion pair model for Ti:Al<sub>2</sub>O<sub>3</sub> |
| Тип | paper |
| DOI | 10.1088/0953-8984/6/32/011 |
| Electronic ISSN | 1361-648X |
| Print ISSN | 0953-8984 |
| Журнал | Journal of Physics: Condensed Matter |
| Том | 6 |
| Первая страница | 6497 |
| Последняя страница | 6505 |
| Аффилиация | F X Zha; Dept. of Phys., Univ. of Sci. & Technol. of China, Hefei, China |
| Аффилиация | J H Zhang; Dept. of Phys., Univ. of Sci. & Technol. of China, Hefei, China |
| Аффилиация | S D Xia; Dept. of Phys., Univ. of Sci. & Technol. of China, Hefei, China |
| Выпуск | 32 |
