First-principle study on electronic structure and magnetic properties of molecular-based antiferromagnet: (2-amino-5-chloropyridinium)(2)CuBr4
文献类型：期刊论文
| 作者 | L. H. Yu ; K. L. Yao ; Z. L. Liu ; Y. S. Zhang ; L. C. Xiang |
| 刊名 | Journal of Physics and Chemistry of Solids
 |
| 出版日期 | 2007 |
| 卷号 | 68期号:12页码:2411-2415 |
| 关键词 | magnetic materials organic compounds ab initio calculations magnetic properties s=1/2 heisenberg antiferromagnets superconductivity ferromagnetism la2cuo4 |
| ISSN号 | 0022-3697 |
| 中文摘要 | The electronic structure and magnetic properties of the (2-amino-5-chloropyridinium)(2)CuBr4 compound were studied using the full potential augmented plane wave plus local-orbitals method (FP-APW +lo) within density functional theory. The Cu atoms are the magnetic centers, magnetic moments originate mainly from the Cu 3d and Br 4p states, leading to a total magnetic moment of 1.00 mu(B) per molecule. There is an important hybridization between the Cu 3d and Br 4p states, which causes the magnetic interactions between the Cu centers to pass through the Br p-orbitals near the Cu atoms. According to the self-consistent total energies, it was found that in the ground state there exist antiferromagnetic interactions for both intraplanar and interplanar magnetic exchange, but the latter is much weaker than the former. (c) 2007 Elsevier Ltd. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/34009]  |
| 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 | L. H. Yu,K. L. Yao,Z. L. Liu,et al. First-principle study on electronic structure and magnetic properties of molecular-based antiferromagnet: (2-amino-5-chloropyridinium)(2)CuBr4[J]. Journal of Physics and Chemistry of Solids,2007,68(12):2411-2415. |
| APA | L. H. Yu,K. L. Yao,Z. L. Liu,Y. S. Zhang,&L. C. Xiang.(2007).First-principle study on electronic structure and magnetic properties of molecular-based antiferromagnet: (2-amino-5-chloropyridinium)(2)CuBr4.Journal of Physics and Chemistry of Solids,68(12),2411-2415. |
| MLA | L. H. Yu,et al."First-principle study on electronic structure and magnetic properties of molecular-based antiferromagnet: (2-amino-5-chloropyridinium)(2)CuBr4".Journal of Physics and Chemistry of Solids 68.12(2007):2411-2415. |
入库方式： OAI收割
来源：金属研究所
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