Ab initio study on the electronic, magnetic, and mechanical properties of CaCu3V4O12
文献类型：期刊论文
| 作者 | Xiang HP ; Wu ZJ |
| 刊名 | inorganic chemistry
 |
| 出版日期 | 2008 |
| 卷号 | 47期号:7页码:2706-2709 |
| 关键词 | HIGH-DIELECTRIC-CONSTANT VALENCE DEGENERACY STATE MAGNETORESISTANCE 1ST-PRINCIPLES CACU3MN4O12 PEROVSKITES CACU3CR4O12 CRYSTAL |
| ISSN号 | 0020-1669 |
| 通讯作者 | wu zj |
| 中文摘要 | the electronic, magnetic, and mechanical properties of cacu3v4o12 are investigated by use of the density functional theory method. the calculated results indicate that cacu3v4o12 is a half-metallic and ferrimagnetic compound. the magnetic coupling for cu-v is antiferromagnetic, while those for cu-cu and v-v are ferromagnetic. the obtained elastic constants suggest that the compound is mechanically stable. the calculated oxidation states and density of states reveal the existence of a mixed valence for cu and v. this supports the experimental observation of the mixed valence in ca2+cu2+cu2+(v25+v24+)o-12. |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000254603900063 |
| 公开日期 | 2010-04-14 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/10591]  |
| 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 | Xiang HP,Wu ZJ. Ab initio study on the electronic, magnetic, and mechanical properties of CaCu3V4O12[J]. inorganic chemistry,2008,47(7):2706-2709. |
| APA | Xiang HP,&Wu ZJ.(2008).Ab initio study on the electronic, magnetic, and mechanical properties of CaCu3V4O12.inorganic chemistry,47(7),2706-2709. |
| MLA | Xiang HP,et al."Ab initio study on the electronic, magnetic, and mechanical properties of CaCu3V4O12".inorganic chemistry 47.7(2008):2706-2709. |
入库方式： OAI收割
来源：长春应用化学研究所
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