| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1295800 | Solid State Ionics | 2005 | 4 Pages |
Abstract
We used the DV-Xα cluster method to calculate the electronic state of La4/3−yLi3yTi2O6 (y = 0.21). The model cluster used is the formula LiTi8O20 and the density of state (DOS), the bond overlap population (BOP) and the net charge (NC) were calculated. A Li ion in the model cluster was moved from 1b site to another 1b site along the x-axis, and the BOP and the NC calculated were discussed. The potential energy was calculated with the movement of the Li ion along the x-axis.
Related Topics
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Authors
N. Inoue, Y. Zou,