| Автор | Pascal Thibaudeau |
| Автор | François Gervais |
| Дата выпуска | 2002-04-08 |
| dc.description | Ab initio infrared and Raman phonon modes in the normal cubic MgAl<sub>2</sub>O<sub>4</sub> spinel are calculated at the first Brillouin zone centre using density functional theory with plane-wave basis and norm-conserving pseudopotentials. Good agreement with available experimental infrared and Raman spectra is found for both natural and synthetic spinel. A new set of infrared measurements on synthetic spinels shows extra vibrational infrared modes which are not predicted by calculations on normal spinel. The ionic character of spinels is illustrated by comparison between calculated and experimental Born effective charges. |
| Формат | application.pdf |
| Издатель | Institute of Physics Publishing |
| Название | Ab initio investigation of phonon modes in the MgAl<sub>2</sub>O<sub>4</sub> spinel |
| Тип | paper |
| DOI | 10.1088/0953-8984/14/13/312 |
| Electronic ISSN | 1361-648X |
| Print ISSN | 0953-8984 |
| Журнал | Journal of Physics: Condensed Matter |
| Том | 14 |
| Первая страница | 3543 |
| Последняя страница | 3552 |
| Выпуск | 13 |
