Abstract
Abstract We used the DV-Xα cluster method to calculate the electronic state of La 4/3− y Li 3 y Ti 2 O 6 ( y = 0.21). The model cluster used is the formula LiTi 8 O 20 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.
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