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First Principles Studies on the Electronics Structures of (Li0.75Na0.25)(Fe0.75Mn0.25)PO4 Cathode Materials
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First Principles Studies on the Electronics Structures of (Li0.75Na0.25)(Fe0.75Mn0.25)PO4 Cathode Materials
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National Natural Science Foundation of China (10974104)

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    摘要:

    采用第一性原理平面波贗勢方法計(jì)算研究了在LiFePO4的Li位、Fe位和Fe/Li位共摻雜金屬原子對(duì)材料的電性能和局部結(jié)構(gòu)穩(wěn)定性的影響關(guān)系。結(jié)果表明：Li位摻雜(Li0.75Na0.25)FePO4 比Fe位摻雜Li(Fe0.75Mn0.25)PO4表現(xiàn)出更好的電子電導(dǎo)性，而局部結(jié)構(gòu)穩(wěn)定性剛好相反。但是Fe/Li位共摻雜對(duì)電子電導(dǎo)性和局部結(jié)構(gòu)穩(wěn)定性具有雙重優(yōu)化作用，這可能是由Na-2p電子與Li-s電子相互作用引起的。同時(shí)，根據(jù)計(jì)算差分電荷密度關(guān)系可以發(fā)現(xiàn)共摻雜后會(huì)有大量其他原子電荷向Li原子周圍偏移，從而改善材料的電子電導(dǎo)性能

    Abstract:

    The effect of the Li-site, Fe-site and co-doping in LiFePO4 on the electronic properties and local structural stability has been calculated by first principle plane-wave pseudopotential method. Our calculation shows that Li-site doped (Li0.75Na0.25)FePO4 exhibit better electronic conductivity than Fe-site doped Li(Fe0.75Mn0.25)PO4 cathode material, the local structural stability is reverse. But the Li-site and Fe-site co-doped (Li0.75Na0.25)(Fe0.75Mn0.25)PO4 possesses double optimization, which is probably ascribed to the interaction between Na-2p electron states and Li-s electron states. Meanwhile, large charges are transferred from the other atoms to lithium atoms in the co-doping LiFePO4 materials based on difference of charge density, this will result in the improvement of intrinsic electronic conductivity

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羅達(dá)峰,侯賢華,楊建華,譚志中,羅向東. First Principles Studies on the Electronics Structures of (Li0.75Na0.25)(Fe0.75Mn0.25)PO4 Cathode Materials[J].稀有金屬材料與工程,2012,41(8):1323~1326.[Luo Dafeng, Hou Xianhua, Yang Jianhua, Tan Zhizhong, Luo Xiangdong. First Principles Studies on the Electronics Structures of (Li0.75Na0.25)(Fe0.75Mn0.25)PO4 Cathode Materials[J]. Rare Metal Materials and Engineering,2012,41(8):1323~1326.]
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  • 收稿日期:2011-08-31
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