First-principles study of cadmium vacancy in CdWO4 crystal

Zhou, Xiuwen, Liu, Tingyu, Zhang, Qiren, Cheng, Fang and Qiao, Hailing (2009) First-principles study of cadmium vacancy in CdWO4 crystal. Solid State Sciences, 11 12: 2071-2074. doi:10.1016/j.solidstatesciences.2009.09.006


Author Zhou, Xiuwen
Liu, Tingyu
Zhang, Qiren
Cheng, Fang
Qiao, Hailing
Title First-principles study of cadmium vacancy in CdWO4 crystal
Formatted title
First-principles study of cadmium vacancy in CdWO4 crystal
Journal name Solid State Sciences   Check publisher's open access policy
ISSN 1293-2558
1873-3085
Publication date 2009-12-01
Sub-type Article (original research)
DOI 10.1016/j.solidstatesciences.2009.09.006
Open Access Status Not yet assessed
Volume 11
Issue 12
Start page 2071
End page 2074
Total pages 4
Place of publication Amsterdam, Netherlands
Publisher Elsevier BV
Language eng
Formatted abstract
The structural relaxation, electronic structures and optical properties of CdWO4 crystal containing cadmium vacancy (CWO:VCd) are studied by the CASTEP code. The cadmium vacancy (VCd) would trap two holes to maintain the local electrical neutrality. The calculated structural relaxation and electronic density of states reveals that the existent form of the hole in CWO:VCd should be oxygen molecular ion (O23-). Therefore an associated color center [O23--VCd-O23-] named as VF center would form in the crystal. The calculated optical absorption spectrum for CWO:VCd indicates that this VF center would cause an absorption band peaking at about 650 nm with a shoulder at around 400 nm, which is in agreement with the experimental optical absorptions of the blue-grey colored CWO crystal.
Keyword Cadmium vacancy
CdWO4 crystal
Optical properties
VF center
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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