| LixFePO4(x=0.0, 0.75, 1.0)电子结构与弹性性质的第一性原理研究 |
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| 引用本文： | 汝强,胡社军,赵灵智.LixFePO4(x=0.0, 0.75, 1.0)电子结构与弹性性质的第一性原理研究[J].物理学报,2011,60(3):36301-036301. |
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| 作者姓名： | 汝强 胡社军 赵灵智 |
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| 作者单位： | 广东省高等学校量子信息技术重点实验室,华南师范大学物理与电信工程学院,广州 510006 |
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| 基金项目： | 国家自然科学基金(批准号: 50771046),广东高校优秀青年创新人才培育项目育苗工程(批准号:C10179)和广东省自然科学基金(批准号: 9451063101002082)资助的课题. |
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| 摘 要： | 采用基于密度泛函理论的第一性原理研究方法,计算了不同嵌锂态LixFePO4(x=0,0.75,1.0)的电子结构. 对于橄榄石型LixFePO4正极材料,虽然Fe3d电子在费米能级附近相互交错,但由于受晶体场作用的限制,并不能真正成为自由电子,Fe3d电子对体系的导电性没有很大贡献,而Fe—O键在低能成键区形成p-d杂化的局域态共价键对稳定合金骨架具有重要作用. 随着锂离子的脱
关键词：
锂离子电池
4')" href="#">LiFePO4
电子结构
弹性性质
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| 关 键 词： | 锂离子电池 LiFePO4 电子结构 弹性性质 |
| 收稿时间： | 2010-04-21 |
First-principles study of the electronic structure and elastic property of Lix FePO4 |
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| Ru Qiang,Hu She-Jun,Zhao Ling-Zhi.First-principles study of the electronic structure and elastic property of Lix FePO4[J].Acta Physica Sinica,2011,60(3):36301-036301. |
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| Authors: | Ru Qiang Hu She-Jun Zhao Ling-Zhi |
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| Institution: | Laboratory of Quantum Information Technology, School of Physics & Telecommunication Engineering, South China Normal University, Guangzhou 510006,China;Laboratory of Quantum Information Technology, School of Physics & Telecommunication Engineering, South China Normal University, Guangzhou 510006,China;Laboratory of Quantum Information Technology, School of Physics & Telecommunication Engineering, South China Normal University, Guangzhou 510006,China |
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| Abstract: | Based on density functional theory of the first-principle, the electronic structures of LiFexPO4 (x=0.0, 0.75, 1.0) are calculated. The calculated results show that Fe3d states restrained by crystalline field cannot contribute to free electrons even though Fe3d states cross the Fermi level. Meanwhile, Fe—O bond is beneficial to stabilize the alloy structure due to the p-d hybrid orbital. With lithium ion extraction, the enhanced covalent bonds appear. In LixFePO4 system, the strength of covalent bond is in the order of P—O>Fe—O>Li—O. LixFePO4 system displays brittleness of material characteristic, and the LixFePO4(x=1.0, 0.75) with lithium intercalation have stronger average bonding strength than that of FePO4. |
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| Keywords: | lithium ion battery LiFePO4 electronic structure elastic property |
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