The electronic structure and the ferromagnetic properties of Fe CH3PO3 center dot H2O
文献类型：期刊论文
| 作者 | K. L. Yao ; Y. L. Li ; Z. L. Liu ; S. H. Qu |
| 刊名 | Physica B-Condensed Matter
 |
| 出版日期 | 2005 |
| 卷号 | 369期号:1-4页码:123-128 |
| 关键词 | first principles electronic structure ferromagnetic properties crystal-structure magnetic-properties chain |
| ISSN号 | 0921-4526 |
| 中文摘要 | We present first-principles calculations of the magnetic properties of the organic compounds Fe[CH3PO3] (.) H2O within the framework of density functional theory (DFT) by using the full potential linearized augmented plane wave (FPLAPW) method. The total and the partial density of states (DOS), the band structure, the total energy, and the atomic spin magnetic moment of Fe[CH3PO3] (.) H2O are calculated. The calculation revealed that Fe[CH3PO3] (.) H2O is a ferromagnetic semiconductor. It has a stable ferromagnetic ground state, which is in agreement with experiment, and the spin magnetic moment is about 6.000 mu(B) per molecule, which comes mainly from Fe and O-4. (c) 2005 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/35179]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | K. L. Yao,Y. L. Li,Z. L. Liu,et al. The electronic structure and the ferromagnetic properties of Fe CH3PO3 center dot H2O[J]. Physica B-Condensed Matter,2005,369(1-4):123-128. |
| APA | K. L. Yao,Y. L. Li,Z. L. Liu,&S. H. Qu.(2005).The electronic structure and the ferromagnetic properties of Fe CH3PO3 center dot H2O.Physica B-Condensed Matter,369(1-4),123-128. |
| MLA | K. L. Yao,et al."The electronic structure and the ferromagnetic properties of Fe CH3PO3 center dot H2O".Physica B-Condensed Matter 369.1-4(2005):123-128. |
入库方式： OAI收割
来源：金属研究所
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