Density Functional Theory Study of the Energy Landscapes for the Channeling of Li in LiFePO_4

摘要

By adopting the first-principles calculation based on density functional theory (DFT), the diffuse pattern of the energy landscape for a Li transfer in LiFePO_4 are investigated for the three different directions. The results of the relaxed structure are compared with those of the non-relaxed structure. The energy barriers are significantly reduced and the effect of structure relaxation is most obvious for the Li displacement along the [100] direction. The energy barrier for the Li diffusion along the [010] direction is lower than the other two directions, in both calculations, which indicates that the Li diffusion in LiFePO_4 is one dimensional.