| First principles study on Mn-doped LiFePO4 as cathode material for rechargeable lithium batteries |
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| 作者姓名： | 许芳伟 薛卫东 WANG Ming-xi SU Rong |
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| 作者单位： | College of Physics and Electronic Engineering Sichuan Normal University，College of Chemistry and Materials Science，Sichuan Normal University，Chengdu 610066，China，Chengdu 610066，China |
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| 摘 要： | The electronic structure and diffusion energy barriers of Li ions in pure and Mn-doped LiFePO4 have been studied using density functional theory(DFT).The results demonstrate clearly that Fe-O covalent bond is weaker than P-O covalent bond.Pure LiFePO4 has band gap of 0.56 eV and diffusion energy barrier of 2.57 eV for Li ions,while the dopant has small band gap of 0.25 eV and low diffusion energy barrier of 2.31 eV,which indicates that the electronic and ionic conductivity of LiFePO4 have been improved owing to doping.
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First principles study on Mn-doped LiFePO4 as cathode material for rechargeable lithium batteries |
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| XU Fang-wei,XUE Wei-dong,WANG Ming-xi,SU Rong.First principles study on Mn-doped LiFePO4 as cathode material for rechargeable lithium batteries[J].Journal of Atomic and Molecular Physics,2007,24(Z1). |
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| Authors: | XU Fang-wei XUE Wei-dong WANG Ming-xi SU Rong |
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| Abstract: | The electronic structure and diffusion energy barriers of Li ions in pure and Mn-doped LiFePO4 have been studied using density functional theory(DFT).The results demonstrate clearly that Fe-O covalent bond is weaker than P-O covalent bond.Pure LiFePO4 has band gap of 0.56 eV and diffusion energy barrier of 2.57 eV for Li ions,while the dopant has small band gap of 0.25 eV and low diffusion energy barrier of 2.31 eV,which indicates that the electronic and ionic conductivity of LiFePO4 have been improved owing to doping. |
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| Keywords: | DFT DOS diffusion energy barrier |
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