Molecular orbital calculations of Eu-doped SrAl2O4 clusters. (March 2015)

• Record Type: Journal Article
• Authors: Obukuro, Yuki; Matsushima, Shigenori; Yamada, Hiroshi; Xu, Chao-Nan; Watanabe, Shinta; Ogasawara, Kazuyoshi; Mizuno, Masataka
• Is Part Of: Solid state communications. Volume 206(2015)
• Page Start: 42
• Page End: 45
• Publication Date: 2015-03
• Subjects: A. Eu2+-doped SrAl2O4 -- A. Molecular orbital calculation -- D. Configuration interaction -- D. Relativistic effect; Solid state chemistry -- Periodicals; Solid state physics -- Periodicals; Chimie de l'état solide -- Périodiques; Physique de l'état solide -- Périodiques; 530.41
• DOI: 10.1016/j.ssc.2015.01.013
• Languages: English
• ISSNs: 0038-1098

Abstract

Abstract: The electronic structures of undoped and Eu 2+ -doped SrAl2 O4 clusters are evaluated from the relativistic molecular orbital (RMO) calculation. The calculated forbidden gaps between the highest and lowest unoccupied molecular orbitals of [SrAl6 O21 ] 22− and [Sr3 Al12 O38 ] 34− clusters are calculated to be 8.3 and 7.3 eV, respectively. When a Eu atom replaces a Sr atom, the Eu 4f states appear in the forbidden gap of the SrAl2 O4 and the Eu 5d states are distributed widely in the conduction band. Combining the RMO calculation and the configuration interaction method for [EuO7 ] 12− and [EuO8 ] 14− clusters produces three or two theoretical peaks respectively for the transition 4f 7 →4f 6 5d 1 in Eu 2+ -doped SrAl2 O4, respectively. Highligths: Energy position of Eu 4f states was estimated for SrAl2 O4 :Eu 2+ clusters. Many-electrons calculations for the SrAl2 O4 :Eu 2+ cluster were performed. Theoretical 4f 7 →4f 6 5d 1 absorption spectra were predicted for the first time.