Ni6Cr5MoO18: A compensated half metal predicted from first-principles
文献类型：期刊论文
| 作者 | Wang J ; Zu NN ; Solovyev IV ; Wu ZJ |
| 刊名 | journal of applied physics
 |
| 出版日期 | 2013 |
| 卷号 | 113期号:4页码:文献号: 043718 |
| 关键词 | INITIO MOLECULAR-DYNAMICS DENSITY-FUNCTIONAL THEORY BOND-VALENCE PARAMETERS AUGMENTED-WAVE METHOD ANTIFERROMAGNETS TRANSITION SPIN |
| ISSN号 | 0021-8979 |
| 通讯作者 | wu zj |
| 中文摘要 | nicro3 is semiconducting. it contains six molecular units in the conventional cell. by substituting one of the six cr atoms with mo in the conventional cell, ni6cr5moo18 is predicted to be a potential candidate of compensated half metal by first-principles calculations. cr d(z2) band, which is empty in nicro3, is partially filled in ni6cr5moo18 and it is the band that makes the spin up channel to be metallic. the mo 4d states are non-magnetic and have no contribution to the density of states in the vicinity of the fermi level. the compensated half metallic properties are robust against the electron correlation. (c) 2013 american institute of physics. [http://dx.doi.org/10.1063/1.4789351] |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000314724500055 |
| 公开日期 | 2014-04-16 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/50087]  |
| 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 | Wang J,Zu NN,Solovyev IV,et al. Ni6Cr5MoO18: A compensated half metal predicted from first-principles[J]. journal of applied physics,2013,113(4):文献号: 043718. |
| APA | Wang J,Zu NN,Solovyev IV,&Wu ZJ.(2013).Ni6Cr5MoO18: A compensated half metal predicted from first-principles.journal of applied physics,113(4),文献号: 043718. |
| MLA | Wang J,et al."Ni6Cr5MoO18: A compensated half metal predicted from first-principles".journal of applied physics 113.4(2013):文献号: 043718. |
入库方式： OAI收割
来源：长春应用化学研究所
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