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Title: Total Cluster Energy Calculation of Lithium Ion Conductors by the DV-Xα Method
Authors: Kowada, Y
Nishitani, W
Ogasawara, K
Keywords: Li ion conductor
theoretical calculation
first principle MO method
the DV-X cluster method
Issue Date: 14-May-2009
Publisher: Wiley
Abstract: Recently several programs for the total cluster energy calculation have been developing in the DV-Xα method. In this study, we have tried to calculate and compare total cluster energies of several diatomic molecules and model clusters of ionic conductors. The total cluster energies of diatomic molecules have minimum near the equilibrium atomic distance of each molecules though the absolute value of the total cluster energy were slightly different each other. In the case of the model cluster of the Li3N crystal, which is one of the typical Li ion conductors, we have obtained the energy change as a function of the site during the movement of a Li ion. The energy change with the movement of the Li ion along the conduction path was considerably smaller than along other paths, consistent with the results by the band calculation and experiments. The total cluster energy calculation method was enough useful for the discussion of the cluster energy.
URI: http://hdl.handle.net/10132/3411
Appears in Collections:a.1.2 学術雑誌掲載論文(著者版)

Please use this identifier to cite or link to this item: http://hdl.handle.net/10132/3411

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