Molecular orbital calculations of Eu-doped SrAl2O4 clusters

Yuki Obukuro,Shigenori Matsushima,Hiroshi Yamada,Chao-Nan Xu,Shinta Watanabe,Kazuyoshi Ogasawara,Masataka Mizuno

doi:10.1016/j.ssc.2015.01.013

Molecular orbital calculations of Eu-doped SrAl2O4 clusters

Yuki Obukuro, Shigenori Matsushima + Show 5 more

https://doi.org/10.1016/j.ssc.2015.01.013

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Journal: Solid State Communications	Publication Date: Jan 29, 2015
Citations: 5

Affiliation: Kyushu Institute of Technology, Kitakyushu National College of Technology, National Institute of Technology, National Institute of Advanced Industrial Science and Technology, Kwansei Gakuin University, Osaka University

#Eu 4f States #Theoretical Peaks + Show 8 more

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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.

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