中文摘要：

采用密度泛函（B3LYP）方法计算锂离子电池正极材料LiFePO4／FePO4，净电荷和共价键级的计算结果都表明磷氧原子间作用力最强，锂氧原子间作用力最弱，有利于Li离子在晶格中的自由移动．以Li／LiFePO4锂离子电池的平均电压为3．2V，和实验值3．4V基本一致．态密度分析表明FePO4和LiFePO4都是典型的半导体，O原子轨道主要贡献总态密度靠费米能级价带一侧，Fe原子轨道主要贡献总态密度靠费米能级导带一侧．

英文摘要：

LiFePO4 and FePO4 as cathode materials for lithium-ion batteries are studied by the DFT/ B3LYP method. The results of net charges and covalent bond orders show that： interaction forces between P-O atoms is the strongest,interaction forces between Li-O atoms is the weakest. It helps to move freely in crystal lattice for lithium ion. The calculated average open-voltage of Li/LiFePO4 battery 3.2 V, is basically agreement with 3. 4 V that was experimentally observed. Density of state （DOS） reveals that both LiFePO4 and FePO4 are typical semiconductors, O atom orbit mainly contributes to the highest valence band near to the Fermi level, Fe atom orbit mainly contributes to the lowest conduction band.