A physically transparent and transferable compressible ion model for oxides
A physically transparent and transferable compressible ion model for oxides
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氧化物的物理透明且可转移的可压缩离子模型
DOI：
10.1063/1.1342760
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发表时间：
2001
影响因子：
4.4
通讯作者：
N. Pyper
中科院分区：
文献类型：
--
作者：
N. Marks;M. Finnis;J. Harding;N. Pyper
使用先前的 MgO 三个立方相的从头计算结果，开发并测试了一种新的可压缩离子模型，用于描述全离子晶体内聚能的能量成分。该模型在物理上高度透明，并在两个方面改进了以前的可压缩离子模型。首先，短程阳离子 - 阴离子相互作用和将自由 O− 离子加自由电子转化为 O−2 离子（具有最适合其晶体环境的最佳形式）所需的重排能量被分解为源自六个最外层阴离子电子的主要贡献加上两个 2s 电子产生的较小项。在对 B1 相的从头计算数据进行参数化后，该模型转移到 MgO 的 B2 和 B3 相，甚至比以前的可压缩离子模型更准确。其次，短程阴离子-阴离子相互作用的排斥（排列）和吸引（渗透）分量的单独建模使新模型能够描述它们的子...
A new compressible ion model for describing the energetic components of the cohesive energy of a fully ionic crystal is developed and tested using previous ab initio results for three cubic phases of MgO. This model is physically highly transparent and improves on previous compressible ion models in two ways. First, the short-range cation–anion interaction and the rearrangement energy needed to convert a free O− ion plus a free electron into an O−2 ion having a form optimal for its in-crystal environment are decomposed into the major contributions originating from the six outermost anion electrons plus smaller terms generated by the two 2s electrons. This model transfers to the B2 and B3 phases of MgO after parametrization on the ab initio data for the B1 phase even more accurately than previous compressible ion models. Second, the separate modeling of the repulsive (permutation) and attractive (penetration) components of the short-range anion–anion interactions enables the new model to describe their sub...
DOI：
10.1098/rsta.1986.0105
发表时间：
1986-11
期刊：
Philosophical Transactions of the Royal Society of London. Series A, Mathematical and Physical Sciences
影响因子：
--
作者：
O. Abiniti;OF Calculations;I. N. T. E. R. A. C. T. I. O. N. Energi-I.-N.-T.-E.-R.-A.-C.-T.-I.-O.-N.-Energi-2257245236;S. Solid
通讯作者：
O. Abiniti;OF Calculations;I. N. T. E. R. A. C. T. I. O. N. Energi-I.-N.-T.-E.-R.-A.-C.-T.-I.-O.-N.-Energi-2257245236;S. Solid