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TheelectronicstructureandbandstructureofolivineLiFePO4anditsvirtuallydelithiatedprodu...
The electronic structure and band structure of olivine LiFePO4 and its virtually delithiated product FePO4 are compared based on firstprinciples
calculations. It is found that Li intercalation mainly impacts the electronic and band structures of the Fe atom. Total static energy
calculations indicate that it is more difficult for lithium to transfer in LiFePO4 than in FePO4.
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calculations. It is found that Li intercalation mainly impacts the electronic and band structures of the Fe atom. Total static energy
calculations indicate that it is more difficult for lithium to transfer in LiFePO4 than in FePO4.
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橄榄石LiFePO4的电子结构和乐队结构和它的实际上delithiated产品FePO4被比较基于firstprinciples计算的.它
被主要为找到那李设置冲击电子和用带子绑扎Fe原子的结构.总静止能源计算指示锂在LiFePO4中转移是与在FePO4
中相比更困难的.
被主要为找到那李设置冲击电子和用带子绑扎Fe原子的结构.总静止能源计算指示锂在LiFePO4中转移是与在FePO4
中相比更困难的.
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