LiMPO4 (M=Mn, Fe, Co and Ni) and FePO4 are studied by density function and discrete variation (DFT-DVM) method. The correlation among composition, electronic structure, chemical bond and property has been studied.

• 用离散变分密度泛函(DFT-DVM)方法计算了LiMPO4(M=Mn；Fe；Co和Ni)和FePO4；讨论了组成；电子结构；化学键等与性能之间的关系.