LiFePO_4 doped by M atoms (M=Mn, Fe, Co and Ni) are studied by densityfunction and discrete variation (DFT-DVM) method. The correlation among composition, electronic structure, chemical bond and property has also been studied.

• 另外,本文还用离散变分密度泛函(DFT-DVM)方法计算了在LiFePO_4中掺杂M原子(M=Mn,Co和Ni),讨论了组成,电子结构,化学键等与性能之间的关系。