UMPO_4 (M=Mn, Fe, Co and Ni) and FePO_4 are studied by density function and discrete variation (DFT-DVM) method. The correlation among composition, electronic structure, chemical bond and property has been studied.

• 本文用离散变分密度泛函(DFT-DVM)方法计算了LiMPO_4(M=Mn,Fe,Co和Ni)和FePO_4,讨论了组成,电子结构,化学键等与性能之间的关系。