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First‐principles study of PbWO 4 crystal with interstitial oxygen atoms
Author(s) -
Teng Chen,
TingYu Liu,
QiRen Zhang,
FangFei Li,
ZhiJun Yi,
DongSheng Tian,
XiuYan Zhang
Publication year - 2007
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.532
H-Index - 104
eISSN - 1862-6319
pISSN - 1862-6300
DOI - 10.1002/pssa.200622324
Subject(s) - crystal (programming language) , oxygen , materials science , crystallography , physics , chemistry , computer science , quantum mechanics , programming language
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‐Xα 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. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)