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在已有PbWO4晶体势参数的基础上,根据势参数的可转移性,用GULP软件拟合出PbMoO4(PMO)晶体的势参数.利用这些参数计算了PMO的晶格生成能、本征缺陷生成能和缺陷簇的结合能.计算结果表明,Vo^2+-VPb^2-空位对和F心是PMO晶体中的本征缺陷,并以[Vo^2+-VPb^2-]空位对和[Vo^2+ +2e]的形式实现电荷补偿. 相似文献
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The lattice energies of the as-synthesized fluoride-containing chabazite-like aluminophosphate (AlPO4-34F) and of the corresponding metal-substituted materials [MeAPO-34F, Me = Mn(II), Co(II), Ni(II)] have been calculated in order to investigate the Al-site preference the transition metal substitution in the AlPO4-34F. The calculations show that the transition metal ions in MeAPO-34F should preferentially occupy octahedral Al3+ sites, and kinetic reasons are suggested as an explanation for the actual preference of tetrahedral sites. The lattice energies have also been calculated for the calcined AlPO4-34F material (AlPO4-34) and the rehydrated-calcined product (AlPO4-34h). The AlPO4-34 is found to be less stable than either AlPO4-34F or AlPO4-34h, which is consistent with the fact that AlPO4-34 can only be prepared starting from AlPO4-34F. 相似文献
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