2010
DOI: 10.1109/icaict.2010.5612009
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Abstract: The self consistent band structure of the PbMoO4 crystal, having sheelite-type complicated multi-atomic cell was calculated using the "ab initio" pseudopotential approach. Besides that the energetic structure of the MoO42-cluster was calculated using the self-consistent scattered wave method. The results of these calculations were used to investigate the role of the claster in formation of the electronic bands of the PbMoO4 crystal. -PbMoO 4 , , « » . MoO 4 2-. MoO 4 2-

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