First-principles study of electronic structure and electrochemical property for livpo4f
文献类型：期刊论文
| 作者 | Tang Xin1,2; Zhong Sheng-Kui3; Lue Hai-Feng4 |
| 刊名 | Chinese journal of inorganic chemistry
 |
| 出版日期 | 2011-06-01 |
| 卷号 | 27期号:6页码:1065-1070 |
| 关键词 | Density functional theory Electronic structures Livpo4f |
| ISSN号 | 1001-4861 |
| 通讯作者 | Tang xin(xtang@glite.edu.cn) |
| 英文摘要 | Using the density-functional theory (dft) combined with the projector augumented wave (paw) method, we have investigated the crystal structure, electronic structure and electrochemical property of livpo4f. the change of structural parameters after the release of li atom is obtained. analysis of the density of states (dos) show that v atom is ionized and its valence varies from +3 to +4 in the process of discharge. also, the electron transfer between p and o atoms does not occur and the 3d-space structure of (po4)(3+) keep changeless approximatively. the band gap of livpo4f is 1.63 ev, which means that it has good conductivity and the electron transfer is facilitated in discharge. our results also indicate that livpo4f is a ferromagnetic phase and its ferromagnetic moment is 2 mu(b), but vpo4f is a anti-ferromagnetic phase. furthermore, it was found that the average intercalation voltage of livpo4f has the value of 4.0 ev. |
| WOS关键词 | LITHIUM VANADIUM FLUOROPHOSPHATE ; AUGMENTED-WAVE METHOD ; SOL-GEL METHOD ; INSERTION PROPERTIES ; CATHODE MATERIALS ; PERFORMANCE ; BATTERIES ; LIFEPO4 ; GAS |
| WOS研究方向 | Chemistry |
| WOS类目 | Chemistry, Inorganic & Nuclear |
| 语种 | 英语 |
| WOS记录号 | WOS:000292237700009 |
| 出版者 | CHINESE CHEMICAL SOC |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2374136 |
| 专题 | 计算机网络信息中心 |
| 通讯作者 | Tang Xin |
| 作者单位 | 1.Guilin Univ Technol, Key Lab New Proc Technol Nonferrous Met & Mat, Minist Educ, Guilin 541004, Guangxi, Peoples R China 2.Guilin Univ Technol, Coll Mat Sci & Engn, Guilin 541004, Guangxi, Peoples R China 3.Guilin Univ Technol, Coll Chem & Bioengn, Guilin 541004, Guangxi, Peoples R China 4.Chinese Acad Sci, Comp Network Informat Ctr, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Tang Xin,Zhong Sheng-Kui,Lue Hai-Feng. First-principles study of electronic structure and electrochemical property for livpo4f[J]. Chinese journal of inorganic chemistry,2011,27(6):1065-1070. |
| APA | Tang Xin,Zhong Sheng-Kui,&Lue Hai-Feng.(2011).First-principles study of electronic structure and electrochemical property for livpo4f.Chinese journal of inorganic chemistry,27(6),1065-1070. |
| MLA | Tang Xin,et al."First-principles study of electronic structure and electrochemical property for livpo4f".Chinese journal of inorganic chemistry 27.6(2011):1065-1070. |
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