First-principles study of the electronic structures and absorption spectra for the PbMoO4 crystal with lead vacancy


Autoria(s): Chen Jianyu; Liu Tingyu; Cao Dunhua; 赵广军
Data(s)

2008

Resumo

The electronic structures and absorption spectra for the perfect PbMoO4 crystal and the crystal containing lead vacancy V-Pb(2-) with lattice structure optimized are calculated using density functional theory code CASTEP. The calculated absorption spectra of the PbMoO4 crystal containing V-Pb(2-) exhibit three absorption bands peaking at 2.0 eV (620 nm), 3.0 eV (413 run) and 3.3 eV (375 nm), which are in good agreement with experimental values. The theory predicts that the 390 nm, 430 nm and 580 run absorption bands are related to the existence of V-Pb(2-) in the PbMoO4 crystal.

Identificador

http://ir.siom.ac.cn/handle/181231/6177

http://www.irgrid.ac.cn/handle/1471x/12563

Idioma(s)

英语

Fonte

Chen Jianyu;Liu Tingyu;Cao Dunhua;赵广军.,Phys. Status Solidi B,2008,245(6):1152-1155

Palavras-Chave #SINGLE-CRYSTALS #MOLYBDATE CRYSTALS #COLOR-CENTERS #GROWTH #PBWO4 #IMPERFECTIONS #LUMINESCENCE #ORIGIN
Tipo

期刊论文