First-principles investigation of the structural, magnetic, and electronic properties of olivine LiFePO4
文献类型：期刊论文
| 作者 | Shi, SQ ; Ouyang, CY ; Xiong, ZH ; Liu, LJ ; Wang, ZX ; Li, H ; Wang, DS ; Chen, LQ ; Huang, XJ |
| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 2005 |
| 卷号 | 71期号:14 |
| 关键词 | ABINITIO MOLECULAR-DYNAMICS TOTAL-ENERGY CALCULATIONS WAVE BASIS-SET EXCHANGE METALS PSEUDOPOTENTIALS ANTIFERROMAGNET SEMICONDUCTORS INTERCALATION CONDUCTIVITY |
| ISSN号 | 1098-0121 |
| 通讯作者 | Huang, XJ: Chinese Acad Sci, Inst Phys, Nanoscale Phys & Devices Lab, POB 603, Beijing 100080, Peoples R China. |
| 中文摘要 | We present a first-principles investigation of the structural, magnetic, and electronic properties of LiFePO4 olivine. The ground-state antiferromagnetic spin arrangement consistent with a superexchange mechanism through oxygen orbits is found to be preferred, showing an antiferromagnetic order between corner sharing octahedra along the [010] direction. This is in agreement with an oxygen-mediated superexchange mechanism for the iron-iron magnetic interaction. The theoretical Neel temperature estimated by a mean-field approximation is in the range between 33.1 K and 53.5 K, in acceptable agreement with the experimental susceptibility measurement, which gives T-N=52 K. The calculated magnetic moment of 3.72 mu(B) is close to the value of 4 mu(B) deduced from the ionic model according to the Hund's rule. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/38236]  |
| 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,Ouyang, CY,Xiong, ZH,et al. First-principles investigation of the structural, magnetic, and electronic properties of olivine LiFePO4[J]. PHYSICAL REVIEW B,2005,71(14). |
| APA | Shi, SQ.,Ouyang, CY.,Xiong, ZH.,Liu, LJ.,Wang, ZX.,...&Huang, XJ.(2005).First-principles investigation of the structural, magnetic, and electronic properties of olivine LiFePO4.PHYSICAL REVIEW B,71(14). |
| MLA | Shi, SQ,et al."First-principles investigation of the structural, magnetic, and electronic properties of olivine LiFePO4".PHYSICAL REVIEW B 71.14(2005). |
入库方式： OAI收割
来源：物理研究所
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