Structural stability and magnetic coupling in CaCu3Co4O12 from first principles
文献类型：期刊论文
| 作者 | Xiang HP ; Liu XJ ; Meng J ; Wu ZJ |
| 刊名 | journal of physics-condensed matter
 |
| 出版日期 | 2009 |
| 卷号 | 21期号:4页码:文献编号：045501 |
| 关键词 | PEROVSKITE-LIKE COMPOUND HIGH-DIELECTRIC-CONSTANT ELECTRONIC-PROPERTIES VALENCE DEGENERACY CRYSTAL-STRUCTURE CACU3MN4O12 MAGNETORESISTANCE 1ST-PRINCIPLES CACU3CR4O12 CACU3V4O12 |
| ISSN号 | 0953-8984 |
| 通讯作者 | wu zj |
| 中文摘要 | the structural, electronic and magnetic properties of cacu3co4o12 were studied by use of the full-potential linearized augmented plane wave method. the calculated results indicate that cacu3co4o12 is stable both thermodynamically and mechanically. both gga (generalized gradient approximation) and gga + u methods predict that cacu3co4o12 is metallic. the ferromagnetic configuration is only slightly more stable in energy compared with the non-magnetic configuration (3.7 mev), suggesting that they are competitive for being the ground state. co is in the low spin state (s = 1/2). |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000262354700014 |
| 公开日期 | 2010-05-04 |
| 源URL | [http://202.98.16.49/handle/322003/11753]  |
| 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,Liu XJ,Meng J,et al. Structural stability and magnetic coupling in CaCu3Co4O12 from first principles[J]. journal of physics-condensed matter,2009,21(4):文献编号：045501. |
| APA | Xiang HP,Liu XJ,Meng J,&Wu ZJ.(2009).Structural stability and magnetic coupling in CaCu3Co4O12 from first principles.journal of physics-condensed matter,21(4),文献编号：045501. |
| MLA | Xiang HP,et al."Structural stability and magnetic coupling in CaCu3Co4O12 from first principles".journal of physics-condensed matter 21.4(2009):文献编号：045501. |
入库方式： OAI收割
来源：长春应用化学研究所
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