Computer simulation of PbMoO4 crystal with interstitial oxygen atoms

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 O34- causing the 430 nm absorption band.