First-principles study of lattice dynamics of LiFePO4
文献类型：期刊论文
| 作者 | Shi, SQ ; Zhang, H ; Ke, XZ ; Ouyang, CY ; Lei, MS ; Chen, LQ |
| 刊名 | PHYSICS LETTERS A
 |
| 出版日期 | 2009 |
| 卷号 | 373期号:44页码:4096 |
| 关键词 | RECHARGEABLE LITHIUM BATTERIES ELECTRICAL-CONDUCTIVITY ELECTRONIC-STRUCTURE LIMPO4 M LIXFEPO4 FE TRIPHYLITE DIFFUSION LIMNPO4 CATHODE |
| ISSN号 | 0375-9601 |
| 通讯作者 | Shi, SQ: Zhejiang Sci Tech Univ, Dept Phys, Ctr Optoelect Mat & Devices, Xiasha Coll Pk, Hangzhou 310018, Peoples R China. |
| 中文摘要 | Lattice dynamics of lithium iron orthophosphate (LiFePO4) isostructural with olivine have been investigated using the first-principles calculations taking into account the on-site Coulomb interaction within the GGA + U scheme. Born effective charge tensors, phonon frequencies at the Brillouin zone center and phonon dispersion curves are calculated and analyzed. The Born effective charge tensors exhibit anisotropy, which gives a convincing evidence for the one-dimensional Li migration tunnel along the [010] direction in LiFePO4, which has been proposed by other theoretical calculations and experimental observation. The calculated phonon frequencies at the Gamma point of the Brillouin zone show good agreement with the available experimental observations. (C) 2009 Elsevier B.V. All rights reserved. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/38249]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Shi, SQ,Zhang, H,Ke, XZ,et al. First-principles study of lattice dynamics of LiFePO4[J]. PHYSICS LETTERS A,2009,373(44):4096. |
| APA | Shi, SQ,Zhang, H,Ke, XZ,Ouyang, CY,Lei, MS,&Chen, LQ.(2009).First-principles study of lattice dynamics of LiFePO4.PHYSICS LETTERS A,373(44),4096. |
| MLA | Shi, SQ,et al."First-principles study of lattice dynamics of LiFePO4".PHYSICS LETTERS A 373.44(2009):4096. |
入库方式： OAI收割
来源：物理研究所
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