Covalent State and the Electronic and Transport Properties of CaCu(3)Ni(4)O(12): A First-Principles Study
文献类型：期刊论文
| 作者 | Lv SH ; Liu XJ ; Li HP ; Han DM ; Meng JA |
| 刊名 | journal of physical chemistry c
 |
| 出版日期 | 2011 |
| 卷号 | 115期号:5页码:2366-2370 |
| 关键词 | CHARGE-TRANSFER BAND THEORY PEROVSKITE MAGNETORESISTANCE CACU3MN4O12 |
| ISSN号 | 1932-7447 |
| 通讯作者 | liu xj |
| 中文摘要 | the structure stability and physical properties of cacu(3)ni(4)o(12) have been studied by first-principles calculations. it shows that cacu(3)ni(4)o(12) is stable both thermodynamically and mechanically. the electronic structure analysis reveals that the cu covalence is formally +3 and that the cu ions have the d(9)l configuration (l: an o 2p hole) that corresponds to the zhang-rice singlet state. it is predicted to be a ferromagnetic half-metal, comparable to the metallic character of its isostructural compound of cacu(3)co(4)o(12). electron correlation plays a vital role in stabilizing the half-metallic property of cacu(3)ni(4)o(12). the fermi level shifts toward the middle of the minority-spin gap with the increase of u, demonstrating its stability of the half metallicity against structural distortion. moreover, it is found that o atoms carry unusual large magnetic moments due to the enhanced exchange splitting with the increase of u. all the predicted properties for cacu(3)ni(4)o(12) are comparable with the corresponding existing compound cacu(3)o(4)o(12). therefore, interesting physical properties are also expected from cacu(3)ni(4)o(12). |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| 公开日期 | 2012-06-11 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/44829]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Lv SH,Liu XJ,Li HP,et al. Covalent State and the Electronic and Transport Properties of CaCu(3)Ni(4)O(12): A First-Principles Study[J]. journal of physical chemistry c,2011,115(5):2366-2370. |
| APA | Lv SH,Liu XJ,Li HP,Han DM,&Meng JA.(2011).Covalent State and the Electronic and Transport Properties of CaCu(3)Ni(4)O(12): A First-Principles Study.journal of physical chemistry c,115(5),2366-2370. |
| MLA | Lv SH,et al."Covalent State and the Electronic and Transport Properties of CaCu(3)Ni(4)O(12): A First-Principles Study".journal of physical chemistry c 115.5(2011):2366-2370. |
入库方式： OAI收割
来源：长春应用化学研究所
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