Lithium Ion Battery, Monte Carlo Simulation, Density Functional Theory, Lithium Titanate.
each other. Δε = ε_16c — ε_8a is about two times smaller than J. It intuitively follows from this that to minimise the potential energy, in LiTi_2O_4 (0% stoichiometry), almost all Lithium ions stay at 8a sites; in Li_2Ti_2O_4 (100% stoichiometry), almost all Lithium ions stay at 16c sites (any