The electronic structure and Li diffusion paths in Li-doped lanthanum titanate were studied. The band dispersion and density of states were calculated by using the linear-muffin-tin orbital method. The model structure contained La-rich and La-deficient layers, with a 2ap x 2ap x 2ap unit-cell and base-centered C-symmetry. The primitive cell contained 20 atoms, represented by La3LiTi4O12. The energy contour map, where Li ions were assumed to move within the La-deficient (002) layer, showed that the stable position of Li ions was off-center from vacant La sites, and that Li ions migrated through the bottlenecks at 2c sites surrounded by four O ions.

Electronic Band Structure and Li Diffusion Paths in (LaLi)TiO3. S.Ono, Y.Seki, S.Kashida, M.Kobayashi: Solid State Ionics, 177[13-14], 1145-8