First principle studies on the electronic structures and absorption spectra in KMgF3 crystal with fluorine vacancy

Cheng, Fang, Liu, Tingyu, Zhang, Qiren, Qiao, Hailin and Zhou, Xiuwen (2010) First principle studies on the electronic structures and absorption spectra in KMgF3 crystal with fluorine vacancy. Nuclear Instruments & Methods in Physics Research Section B-Beam Interactions with Materials and Atoms, 268 15: 2403-2407. doi:10.1016/j.nimb.2010.03.008


Author Cheng, Fang
Liu, Tingyu
Zhang, Qiren
Qiao, Hailin
Zhou, Xiuwen
Title First principle studies on the electronic structures and absorption spectra in KMgF3 crystal with fluorine vacancy
Formatted title
First principle studies on the electronic structures and absorption spectra in KMgF3 crystal with fluorine vacancy
Journal name Nuclear Instruments & Methods in Physics Research Section B-Beam Interactions with Materials and Atoms   Check publisher's open access policy
ISSN 0168-583X
1872-9584
Publication date 2010-08-01
Year available 2010
Sub-type Article (original research)
DOI 10.1016/j.nimb.2010.03.008
Open Access Status Not yet assessed
Volume 268
Issue 15
Start page 2403
End page 2407
Total pages 5
Place of publication Amsterdam, Netherlands
Publisher Elsevier BV
Language eng
Abstract The experiments indicate that the perfect KMgF3 crystal has no absorption in the visible range, however the electron irradiation induces a complex absorption spectrum. The absorption spectra can be decomposed by five Gaussian bands peaking at 2.5 eV (488 nm), 3.4 eV (359 nm), 4.2 eV (295 nm), 4.6 eV (270 nm) and 5.2 eV (239 nm), respectively. The purpose of this paper is to seek the origins of the absorption bands. The electronic structures and absorption spectra either for the perfect KMgF3 or for KMgF 3: VF+ with electrical neutrality have been studied by using density functional theory code CASTEP with the lattice structure optimized. The calculation results predicate that KMgF3: VF+ also exhibits five absorption bands caused by the existence of the fluorine ion vacancy VF+ and the five absorption bands well coincide with the experimental results. It is believable that the five absorption bands are related to VF+ in KMgF3 crystal produced by the electron irradiation.
Keyword Ab initio calculations
Absorption spectra
Defects
Electronic structures
Fluorine ion vacancy
KMgF3 crystal
Q-Index Code C1
Q-Index Status Provisional Code
Grant ID 09YZ210
S30502
Institutional Status Non-UQ

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