Study on the electronic structures and the optical properties of the Mg-doped LiBaF3 crystal

Qiao, Hailing, Liu, Tingyu, Zhang, Qiren, Cheng, Fang and Zhou, Xiuwen (2010) Study on the electronic structures and the optical properties of the Mg-doped LiBaF3 crystal. Physica B: Condensed Matter, 405 7: 1759-1762. doi:10.1016/j.physb.2010.01.035


Author Qiao, Hailing
Liu, Tingyu
Zhang, Qiren
Cheng, Fang
Zhou, Xiuwen
Title Study on the electronic structures and the optical properties of the Mg-doped LiBaF3 crystal
Formatted title
Study on the electronic structures and the optical properties of the Mg-doped LiBaF3 crystal
Journal name Physica B: Condensed Matter   Check publisher's open access policy
ISSN 0921-4526
1873-2135
Publication date 2010-04-01
Sub-type Article (original research)
DOI 10.1016/j.physb.2010.01.035
Open Access Status Not yet assessed
Volume 405
Issue 7
Start page 1759
End page 1762
Total pages 4
Place of publication Amsterdam, Netherlands
Publisher Elsevier BV
Language eng
Formatted abstract
The most possible substituting positions of impurity magnesium ions in LiBaF3 crystal are studied using the general utility lattice program (GULP). The electronic structures of Mg-doped LiBaF3 crystal are studied within the framework of the fully relativistic self-consistent Dirac-Slater theory using DV-Xα software. It is predicted that the most possible defect model is the [MgLi · + Li′Ba] in the Mg: LiBaF3 crystal, which exhibits donor level in the forbidden band. The optical transition energy from the Mg 3s state to the Ba 5d state is 2.975 eV, which is very close to the experimental result. It is indicated that the 420 nm absorption band originates from [MgLi · + Li′Ba] and the presence of the 510 nm luminescence band is related to the defect cluster [MgLi · + Li′Ba] in the Mg:LiBaF3 crystal too.
Keyword [MgLi· + Li′Ba]
Absorption band
Electronic structures
LiBaF3 crystal
Mg-doped
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Non-UQ

Document type: Journal Article
Sub-type: Article (original research)
Collection: School of Mathematics and Physics
 
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