Molecular orbital calculations of Eu-doped SrAl2O4 clusters

被引：5
作者：
Obukuro, Yuki [1 ]
Matsushima, Shigenori [1 ,2 ]
Yamada, Hiroshi [3 ]
Xu, Chao-Nan [3 ,4 ]
Watanabe, Shinta [5 ]
Ogasawara, Kazuyoshi [5 ]
Mizuno, Masataka [6 ]
机构：
[1] Kyushu Inst Technol, Grad Sch Life Sci & Syst Engn, Dept Biol Funct & Engn, Wakamatsu Ku, Kitakyushu, Fukuoka 8080196, Japan
[2] Kitakyushu Coll, Natl Inst Technol, Dept Mat Sci & Chem Engn, Kokuraminami Ku, Kitakyushu, Fukuoka 8020985, Japan
[3] Natl Inst Adv Ind Sci & Technol, Tosu, Saga 8410052, Japan
[4] Kyushu Univ, Int Inst Carbon Neutral Energy Res WPI I2CNER, Nishi Ku, Fukuoka 8190395, Japan
[5] Kwansei Gakuin Univ, Dept Chem, Sanda, Hyogo 6691337, Japan
[6] Osaka Univ, Grad Sch Engn, Div Mat & Mfg Sci, Suita, Osaka 5650871, Japan
来源：
SOLID STATE COMMUNICATIONS | 2015年 / 206卷
关键词：
Eu2+-doped SrAl2O4; Molecular orbital calculation; Configuration interaction; Relativistic effect; ENERGY-BAND CALCULATION; ELECTRONIC-STRUCTURE; MONOCLINIC-STRUCTURE; STRESS-DISTRIBUTION; MECHANOLUMINESCENCE; PHOSPHOR;
D O I：
10.1016/j.ssc.2015.01.013
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
The electronic structures of uncloped 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 [SrAl2O21](22-) and [SrAl12O38](34-) clusters are calculated to be 83 and 7.3 eV, 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 4f(7) -> 4f(6) 5d(1) in Eu2+-doped SrAl2O4, respectively. (C) 2015 Elsevier Ltd. All rights reserved.
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页码：42 / 45
页数：4
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