| The electronic structure and the ferromagnetic properties of Fe[CH3PO3]center dot H2O | |
| Yao, KL; Li, YL; Liu, ZL; Qu, SH | |
| Corresponding Author | Yao, KL(klyao@hust.edu.cn) |
| 2005-12-01 | |
| Source Publication | PHYSICA B-CONDENSED MATTER
 |
| ISSN | 0921-4526 |
| Volume | 369Issue:1-4Pages:123-128 |
| Abstract | 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. |
| Keyword | first principles electronic structure ferromagnetic properties |
| DOI | 10.1016/j.physb.2005.08.011 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Research Area | Physics |
| WOS Subject | Physics, Condensed Matter |
| WOS ID | WOS:000233682700019 |
| Publisher | ELSEVIER SCIENCE BV |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/82274 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Yao, KL |
| Affiliation | 1.Huazhong Univ Sci & Technol, Dept Phys, Wuhan 430074, Peoples R China 2.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China 3.Xiangfan Univ, Dept Phys, Xiangfan 441053, Peoples R China |
| Recommended Citation GB/T 7714 | Yao, KL,Li, YL,Liu, ZL,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 | Yao, KL,Li, YL,Liu, ZL,&Qu, SH.(2005).The electronic structure and the ferromagnetic properties of Fe[CH3PO3]center dot H2O.PHYSICA B-CONDENSED MATTER,369(1-4),123-128. |
| MLA | Yao, KL,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. |
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