Abstract
The electronic structures of undoped and Eu2+-doped SrAl2O4 clusters are evaluated from the relativistic molecular orbital (RMO) calculation. The calculated forbidden gaps between the highest and lowest unoccupied molecular orbitals of [SrAl6O21]22− and [Sr3Al12O38]34− clusters are calculated to be 8.3 and 7.3eV, respectively. When a Eu atom replaces a Sr atom, the Eu 4f states appear in the forbidden gap of the SrAl2O4 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 4f7→4f6 5d1 in Eu2+-doped SrAl2O4, respectively.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
