| Автор | B Poumellec |
| Автор | P J Durham |
| Автор | G Y Guo |
| Дата выпуска | 1991-10-21 |
| dc.description | The electronic band structure of rutile TiO<sub>2</sub> has been calculated using the linear muffin-tin orbital (LMTO) method. The X-ray absorption spectrum has also been obtained from the calculated band structure and self-consistent potential. The dipole as well as the quadrupole contribution to the X-ray absorption spectrum has been calculated. The calculated band structure shows that there is a significant 2p (O)-3d (Ti) mixing in the valence band which, however, becomes weaker in the Ti d-dominated conduction band. The valence band is well separated from the conduction band by a direct energy gap which is almost degenerate with the indirect energy gap. A comparison with experiments suggests that the majority of the observed pre-edge and edge features in the Ti K-edge X-ray absorption spectrum are due to 1s to 4p dipole transitions, a result of the small Ti-Ti (3d-4p) hybridization in the conduction band region. The quadrupole transition contribution is found to be insignificant. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | Electronic structure and X-ray absorption spectrum of rutile TiO<sub>2</sub> |
| Тип | paper |
| DOI | 10.1088/0953-8984/3/42/014 |
| Electronic ISSN | 1361-648X |
| Print ISSN | 0953-8984 |
| Журнал | Journal of Physics: Condensed Matter |
| Том | 3 |
| Первая страница | 8195 |
| Последняя страница | 8204 |
| Аффилиация | B Poumellec; CNRS, Univ. Paris Sud, Orsay, France |
| Аффилиация | P J Durham; CNRS, Univ. Paris Sud, Orsay, France |
| Аффилиация | G Y Guo; CNRS, Univ. Paris Sud, Orsay, France |
| Выпуск | 42 |
