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Structural and electronic properties of SrAl2O4:Eu2+ from density functional theory calculationsстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 14 сентября 2013 г.
- Авторы: Nazarov M., Brik M.G., Spassky D., Tsukerblat B., Nor Nazida A., Ahmad-Fauzi M.N.
- Журнал: Journal of Alloys and Compounds
- Том: 573
- Год издания: 2013
- Издательство: Elsevier BV
- Местоположение издательства: Netherlands
- Первая страница: 6
- Последняя страница: 10
- DOI: 10.1016/j.jallcom.2013.04.004
- Аннотация: A stoichiometric micro-sized powder SrAl2O4:Eu2+ was synthesized by traditional solid state reaction at 1250 C. Low-temperature spectroscopic measurements revealed two luminescence bands at 450 nm and 512 nm; their origin was discussed. Theoretical calculations of the structural and optical properties of SrAl2O4:Eu2+ in the framework of the density functional theory (DFT) were carried out; the obtained results were compared with the corresponding experimental data. For the first time, the position of the lowest 4f states of Eu in the host’s bandgap was calculated for both available Sr positions to be at about 4.5–5eV above the top of the valence band. Reliability of this result is confirmed by good agreement with the experimental value of the O(2p)–Eu(4f)charge transfer energy, which is equal to about 4.9 eV.
- Добавил в систему: Спасский Дмитрий Андреевич