Ionic conduction and chemical bonds of Li ion in La4/3−yLi3yTi2O6

Abstract

The electronic state of La4/3−yLi3yTi2O6 (y=0.21) was studied by the DV-Xα cluster method. Four model clusters were used to calculate the density of state (DOS), the bond overlap population (BOP) and the net charge (NC). 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. Furthermore, we calculated the potential energy with the movement of the Li ion along the x axis.