| LiFePO4 晶格动力学性质的第一性原理研究 |
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| 引用本文： | 忻晓桂,陈香,周晶晶,施思齐.LiFePO4 晶格动力学性质的第一性原理研究[J].物理学报,2011,60(2):28201-028201. |
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| 作者姓名： | 忻晓桂 陈香 周晶晶 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)和浙江省自然科学基金(批准号:Y4090280)资助的题课. |
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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系统研究了LiFePO4的晶格动力学性质.我们计算并分析了玻恩有效电荷张量、布里渊区中心的声子频率和声子色散曲线.玻恩有效电荷张量显示各向异性,佐证了LiFePO4中锂离子沿一维通道010]方向迁移的机理.布里渊区中心点声子频率的计算值和相应的实验结果符合得比较好.
关键词：
4')" href="#">LiFePO4
晶格动力学
第一性原理计算
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| 关 键 词： | LiFePO4 晶格动力学 第一性原理计算 |
| 收稿时间： | 2010-05-12 |
A first principles study of the lattice dynamics property of LiFePO4 |
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| Xin Xiao-Gui,Chen Xiang,Zhou Jing-Jing,Shi Si-Qi.A first principles study of the lattice dynamics property of LiFePO4[J].Acta Physica Sinica,2011,60(2):28201-028201. |
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| Authors: | Xin Xiao-Gui Chen Xiang Zhou Jing-Jing Shi Si-Qi |
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| Institution: | Center for Optoelectronics Materials and Devices, Department of Physics, Zhejiang Science Technology University, Hangzhou 310018, China;Center for Optoelectronics Materials and Devices, Department of Physics, Zhejiang Science Technology University, Hangzhou 310018, China;Center for Optoelectronics Materials and Devices, Department of Physics, Zhejiang Science Technology University, Hangzhou 310018, China;Center for Optoelectronics Materials and Devices, Department of Physics, Zhejiang Science Technology University, Hangzhou 310018, China |
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| Abstract: | Lattice dynamical properties of LiFePO4 were studied using first principles density functional theory taking into account the on-site Coulomb interaction within the GGA + U scheme. The Born effective charge tensors, phonon frequencies at the Brillouin zone center and phonon dispersion curves were calculated and analyzed. The Born effective charge tensors exhibit anisotropy,which gives an indirect evidence for the one-dimensional Li migration tunnel along the 010]direction in LiFePO4,which has been proposed... |
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| Keywords: | LiFePO4 lattice dynamics first principles calculations |
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