| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1788152 | Current Applied Physics | 2010 | 4 Pages |
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.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Hailing Qiao, Tingyu Liu, Qiren Zhang, Fang Cheng, Xiuwen Zhou,