First-principles study on the F-type color centers in LiBaF3 crystals

Qiao, Hailing, Liu, Tingyu, Zhang, Qiren, Cheng, Fang and Zhou, Xiuwen (2010) First-principles study on the F-type color centers in LiBaF3 crystals. Physica B: Condensed Matter, 405 3: 932-935. doi:10.1016/j.physb.2009.10.018


Author Qiao, Hailing
Liu, Tingyu
Zhang, Qiren
Cheng, Fang
Zhou, Xiuwen
Title First-principles study on the F-type color centers in LiBaF3 crystals
Formatted title
First-principles study on the F-type color centers in LiBaF3 crystals
Journal name Physica B: Condensed Matter   Check publisher's open access policy
ISSN 0921-4526
1873-2135
Publication date 2010-02-01
Year available 2009
Sub-type Critical review of research, literature review, critical commentary
DOI 10.1016/j.physb.2009.10.018
Open Access Status Not yet assessed
Volume 405
Issue 3
Start page 932
End page 935
Total pages 4
Place of publication Amsterdam, Netherlands
Publisher Elsevier BV * North-Holland
Language eng
Formatted abstract
The electronic structures of LiBaF3 crystals containing F-type color centers are studied in the framework of the fully relativistic self-consistent Direc-Slater theory, using a numerically discrete variational (DV-Xα) method. The calculated results indicate that F and F2 center have donor energy level in forbidden band. Their optical transition energies are 4.560 and 2.932 eV, respectively, which correspond to the 272 and 424 nm absorption bands. It predicts that the absorption bands observed at 270 and 430 nm could arise from the F and F2 centers in LiBaF3 crystal, respectively, in LiBaF3 crystals.
Keyword Absorption spectra
DV-Xα
Electronic structure
F-type color centers
LiBaF3 crystal
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Non-UQ

Document type: Journal Article
Sub-type: Critical review of research, literature review, critical commentary
Collection: School of Mathematics and Physics
 
Versions
Version Filter Type
Citation counts: TR Web of Science Citation Count  Cited 1 times in Thomson Reuters Web of Science Article | Citations
Scopus Citation Count Cited 0 times in Scopus Article
Google Scholar Search Google Scholar
Created: Wed, 15 Mar 2017, 01:00:30 EST by Web Cron on behalf of Learning and Research Services (UQ Library)