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First-principles study of PbWO4crystal with interstitial oxygen atoms

✍ Scribed by Teng, Chen ;Ting-Yu, Liu ;Qi-Ren, Zhang ;Fang-Fei, Li ;Zhi-Jun, Yi ;Dong-Sheng, Tian ;Xiu-Yan, Zhang

Book ID
105363880
Publisher
John Wiley and Sons
Year
2007
Tongue
English
Weight
216 KB
Volume
204
Category
Article
ISSN
0031-8965

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✦ Synopsis

Abstract

The positions of the interstitial oxygen atoms in PbWO~4~ (PWO) crystal are simulated by computer technologies. It was found that the formation energy of isolated point defects is low when interstitial oxygen atoms exist around the W^6+^ ion. Based on the computed results, the total density of states and the partial densities of states for perfect PWO crystals and PWO crystals containing interstitial oxygen atoms were calculated using the DV‐XΞ± program. By analyzing the calculated results it can be concluded that an interstitial oxygen atom could combine with one or two formal lattice oxygen ions forming oxygen molecular ions, which causes the 350 nm absorption band. (Β© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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