| LiFePO4中对位缺陷的第一性原理研究 |
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| 引用本文： | 张华,唐元昊,周薇薇,李沛娟,施思齐.LiFePO4中对位缺陷的第一性原理研究[J].物理学报,2010,59(7):5135-5140. |
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| 作者姓名： | 张华 唐元昊 周薇薇 李沛娟 施思齐 |
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| 作者单位： | 浙江理工大学物理系,光电材料与器件中心,杭州,310018 |
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| 基金项目： | 国家自然科学基金(批准号:50802089)、浙江省"钱江人才计划"(批准号: 2007R10028)、教育部留学回国人员科研启动基金(批准号:[2008] 890)、浙江省自然科学基金(批准号:Y4090280)和江西省自然科学基金(批准号:2008GZW0014)资助的课题. |
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| 摘 要： | 基于考虑了Fe-3d电子间的库仑作用U和交换作用J的GGA+U方案,应用第一性原理计算方法系统研究了LiFePO4的对位缺陷,以及对位缺陷的形成对材料的电导率和离子扩散速率的影响.结果表明,Li/Fe交换缺陷是最容易形成的,形成缺陷后的Fe—O键变长,扩宽了Li离子传输通道,有利于Li离子在通道中的扩散,对材料电化学性能的改善起到了一定的作用.
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| 关 键 词： | LiFePO4 对位缺陷 第一性原理计算 |
| 收稿时间： | 2009-12-12 |
Antisite defect of LiFePO4 :A first-principles study |
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| Zhang Hua,Tang Yuan-Hao,Zhou Wei-Wei,Li Pei-Juan,Shi Si-Qi.Antisite defect of LiFePO4 :A first-principles study[J].Acta Physica Sinica,2010,59(7):5135-5140. |
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| Authors: | Zhang Hua Tang Yuan-Hao Zhou Wei-Wei Li Pei-Juan Shi Si-Qi |
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| Institution: | Department of Physics, Center for Optoelectronics Materials and Devices, Zhejiang Sci-Tech University, Hangzhou 310018, China;Department of Physics, Center for Optoelectronics Materials and Devices, Zhejiang Sci-Tech University, Hangzhou 310018, China;Department of Physics, Center for Optoelectronics Materials and Devices, Zhejiang Sci-Tech University, Hangzhou 310018, China;Department of Physics, Center for Optoelectronics Materials and Devices, Zhejiang Sci-Tech University, Hangzhou 310018, China;Department of Physics, Center for Optoelectronics Materials and Devices, Zhejiang Sci-Tech University, Hangzhou 310018, China |
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| Abstract: | The antisite defect, electronic conductivity and ionic dynamic properties of LiFePO4 have been investigated using first-principles density functional theory taking into account the on-site Coulomb interaction within the GGA+U scheme. Results indicate the Li/Fe exchange defect is the most preferred to occur in LiFePO4, which causes the Fe—O bond length to change in the direction favoring the formation of Li+ diffusion channels, hence improving the ionic dynamic properties of the olivine LiFePO4. |
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| Keywords: | LiFePO4 antisite defect first-principles calculations |
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