Lithium Ion Battery, Monte Carlo Simulation, Density Functional Theory, Lithium Titanate.
second-nearest neighbours, and the mean-field depending on the local stoichiometry is much smaller. The authors also found that this does not hold for Li_{4/3–7/3}Ti_{5/3}O_4, evidently because the potential energy of a Lithium ion at a 16c site depends significantly on whether it is surrounded by