The electronic structures and absorption spectra for the perfect BaWO4 crystal and

the BaWO4 crystal containing barium vacancies, VBa

2-, were studied by using

density functional theory code CASTEP with the lattice structure optimized. For

the BaWO4 crystal containing VBa

2-, there exhibit four absorption bands peaking at

0.71eV (1751nm), 1.85eV (672nm), 3.43eV (362nm) and 3.85eV (322nm),

respectively. The origins of the 370nm absorption band were expected to be related

to the VBa

2-.

First-Principles Study on Electronic Structures and Color Centers in BaWO4

Crystal with Barium Vacancy. H.Zhang, T.Liu, Q.Zhang, X.Wang, X.Guo,

M.Song, J.Yin: Physica B, 2009, 404[8-11], 1538-43. See also: Nuclear

Instruments and Methods in Physics Research B, 2009, 267[7], 1056-60