First-principles study on the metallic antiferromagnet Co PhPO3 center dot H2O
文献类型：期刊论文
| 作者 | K. L. Yao ; X. L. Li ; Z. L. Liu ; Y. L. Li ; G. Y. Gao |
| 刊名 | Journal of Magnetism and Magnetic Materials
 |
| 出版日期 | 2007 |
| 卷号 | 312期号:1页码:16-20 |
| 关键词 | first principles electronic structure magnetic properties transition metal phosphonate structural characterization crystal-structure organophosphonates chemistry chain |
| ISSN号 | 0304-8853 |
| 中文摘要 | The electronic structure and the magnetic properties of transition metal phosphonate Co(PhPO3) center dot H2O have been studied by first-principles within the density-functional theory (DFT) and the full potential linearized augmented plane wave (FP-LAPW) method. The total energy, the total magnetic moment, the atomic spin magnetic moments and the density of states(DOS) of Co(PhPO3) center dot H2O were all calculated. The calculations reveal that the title compound is a metallic antiferromagnet and has a metallic ferromagnetic metastable state, which are in good agreement with the experiment. The spin magnetic moment of Co(PhPO3) center dot H2O is about 4.93 mu(B) per molecule, and it is mainly assembled at the cobalt atom, at the same time, with a little contribution from the P, O1, O2 O3. (C) 2006 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/33985]  |
| 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,X. L. Li,Z. L. Liu,et al. First-principles study on the metallic antiferromagnet Co PhPO3 center dot H2O[J]. Journal of Magnetism and Magnetic Materials,2007,312(1):16-20. |
| APA | K. L. Yao,X. L. Li,Z. L. Liu,Y. L. Li,&G. Y. Gao.(2007).First-principles study on the metallic antiferromagnet Co PhPO3 center dot H2O.Journal of Magnetism and Magnetic Materials,312(1),16-20. |
| MLA | K. L. Yao,et al."First-principles study on the metallic antiferromagnet Co PhPO3 center dot H2O".Journal of Magnetism and Magnetic Materials 312.1(2007):16-20. |
入库方式： OAI收割
来源：金属研究所
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