First-principles study of LiBaF3 crystals containing interstitial fluoride

Qiao, Hailing, Liu, Tingyu, Zhang, Qiren, Cheng, Fang and Zhou, Xiuwen (2010) First-principles study of LiBaF3 crystals containing interstitial fluoride. Current Applied Physics, 10 5: 1286-1289. doi:10.1016/j.cap.2010.02.057


Author Qiao, Hailing
Liu, Tingyu
Zhang, Qiren
Cheng, Fang
Zhou, Xiuwen
Title First-principles study of LiBaF3 crystals containing interstitial fluoride
Formatted title
First-principles study of LiBaF3 crystals containing interstitial fluoride
Journal name Current Applied Physics   Check publisher's open access policy
ISSN 1567-1739
Publication date 2010-09-01
Sub-type Article (original research)
DOI 10.1016/j.cap.2010.02.057
Open Access Status Not yet assessed
Volume 10
Issue 5
Start page 1286
End page 1289
Total pages 4
Place of publication Amsterdam, Netherlands
Publisher Elsevier BV
Language eng
Formatted abstract
The positions of the interstitial fluoride atoms in LiBaF3 crystal are simulated by GULP. It is found that the formation energy is low when interstitial fluoride atoms at the center of the edge of the cube formed by Ba ions. The electronic structures and absorption bands for the perfect LiBaF3 crystal and the LiBaF3 crystal containing interstitial fluoride have been calculated using density functional theory code CASTEP. It is predicted that the interstitial fluoride atom combine with a formal lattice fluoride ion forming H center causes the 320 nm absorption band.
Keyword Absorption spectra
CASTEP
Electronic structure
Interstitial fluoride
LiBaF3 crystal
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Non-UQ

Document type: Journal Article
Sub-type: Article (original research)
Collection: Australian Institute for Bioengineering and Nanotechnology Publications
 
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