LiMPO_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 have been studied.

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