Abstract
The structural relaxation, electronic structures and optical properties of CdWO 4 crystal containing cadmium vacancy (CWO: V Cd) are studied by the CASTEP code. The cadmium vacancy ( V Cd) 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: V Cd should be oxygen molecular ion (O 2 3−). Therefore an associated color center [O 2 3−– V Cd–O 2 3−] named as V F center would form in the crystal. The calculated optical absorption spectrum for CWO: V Cd indicates that this V F 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.
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