Lithium Ion Battery, Monte Carlo Simulation, Density Functional Theory, Lithium Titanate.
sites To validate the hypothesis that the energetic model with just three parameters: ε_8a, ε_16c, and J can be used, the authors used DFT to “more truthfully” compute the potential energies of about a hundred configurations of Li_{1–2}Ti_2O_4 particles with several hundred lattice sites for