Title of article
Computer simulation of PbMoO4 crystal with interstitial oxygen atoms
Author/Authors
Jianyu، نويسنده , , Chen and Qiren، نويسنده , , Zhang and Tingyu، نويسنده , , Liu and Zexu، نويسنده , , Shao and Chunying، نويسنده , , Pu، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2008
Pages
4
From page
330
To page
333
Abstract
The optimal position of the interstitial oxygen atom in PbMoO4 (PMO) crystal is obtained using computer simulation. Based on the computed results, the total density of states and the partial densities of states for perfect PMO crystal and PMO crystal containing interstitial oxygen atoms are calculated using the DV-Xα program. By analyzing the calculated results it can be concluded that an interstitial oxygen atom could combine with two nearest formal lattice oxygen ions apart from it forming oxygen molecular ions O 3 4 - causing the 430 nm absorption band.
Keywords
DV-X? , Interstitial oxygen , PbMoO4 , density of state
Journal title
Computational Materials Science
Serial Year
2008
Journal title
Computational Materials Science
Record number
1683125
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