| Cr掺杂LiFePO4导电性能的第一原理研究 |
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| 引用本文： | 李学良,陈洁洁. Cr掺杂LiFePO4导电性能的第一原理研究[J]. 金属功能材料, 2011, 18(1): 44-48 |
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| 作者姓名： | 李学良 陈洁洁 |
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| 作者单位： | 1. 合肥工业大学化学工程学院,安徽,合肥,230009
2. 合肥工业大学可控化学与材料化工安徽省重点实验室,安徽,合肥,230009 |
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| 基金项目： | 安徽省重点科研基金(No.08020203005;No.07020203003) |
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| 摘 要： | 基于第一原理方法,由广义梯度近似(GGA)的密度泛函理论计算了Cr在Fe位掺杂的LiFePO4的电子结构,分析了不同掺杂量对品胞参数,体积和费米能的影响.掺杂Cr后,系统的态密度图中费米能级移入导带;费米能级附近的价带和导带的峰强度增强;能带结构图中最低空轨道与最高占有轨道之间的能隙变窄,从LiFePO4的0.75 e...
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| 关 键 词： | LiFePO4 Cr掺杂 电子结构 能隙 导电性能 |
First Principle Study on Conductivity of Cr-doped LiFePO4 |
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| LI Xue-Liang,CHEN Jie-jie. First Principle Study on Conductivity of Cr-doped LiFePO4[J]. Metallic Functional Materials, 2011, 18(1): 44-48 |
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| Authors: | LI Xue-Liang CHEN Jie-jie |
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| Affiliation: | LI Xue-Liang,CHEN Jie-jie(School of Chemical Engineering,Hefei University of Technology,Hefei 230009,Anhui,China) Anhui Key Laboratory of Controllable Chemistry Reaction and Material Chemical Engineering,China) |
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| Abstract: | Based on the first principle method,the electronic structures of Cr-doped LiFePO4 were calculated by density functional theory(DFT) of general gradient approximation(GGA).The effects of Cr-doped LiFePO4 structures on the cell parameters,cell volumes and Fermi energies were analyzed.The calculated results show that the Fermi level of LiFe1-xCrxPO4 moves into conduction bands with Cr doping.The peak intensity of valence bands and conduction bands increases near the Fermi level.The band gap between LUMO and HO... |
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| Keywords: | LiFePO4 Cr doping electronic structure band gap conductivity |
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