| First-principles study on the electronic structure and the ferromagnetic properties of the organic-inorganic hybrid compound Cr[(H3N-(CH2)(2)-PO3)(Cl)(H2O)] | |
| Yao, KL; Li, YL; Liu, ZL | |
| Corresponding Author | Yao, KL(klyao@hust.edu.cn) |
| 2006-06-01 | |
| Source Publication | JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
 |
| ISSN | 0304-8853 |
| Volume | 301Issue:1Pages:112-117 |
| Abstract | Using first-principles, namely density-functional theory (DFT) with generalized gradient approximation (GGA) method [Yu et al., Physica B 337 (2003) 102; Debernardiet al., Mater. Sci. Eng. C 23 (2003) 743; Charlotet al., J. Am. Chem. Soc 108 (1986) 2574; Andersen, Phys. Rev. B 12 (1975) 3060] and local spin density approximation (LSDA) method [Perdew, Wang, Phys. Rev. B 45 (1992) 13244], the electronic structure and the ferromagnetic properties of organic-inorganic hybrid chromium (11) organophosphonate Cr[(H3N-(CH2)(2)-PO3)(Cl)(H2O)] are investigated. The density of states, the total energy of the cell, and the spin magnetic moment of Cr[(H3N-(CH2)(2)-PO3)(Cl)(H2O)] were calculated. The calculations reveal that the compound Cr[(H3N-(CH2)(2)-PO3)(Cl)(H2O)] has a stable metal-ferromagnetic ground state, and the spin magnetic moment per molecule is about 2.000 mu(B), which comes mainly from Cr and O_{4}. The computation is in good agreement with experiment. (c) 2005 Elsevier B.V. All rights reserved. |
| Keyword | density-functional theory electronic structure ferromagnetic properties |
| DOI | 10.1016/j.jmmm.2005.06.022 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Research Area | Materials Science ; Physics |
| WOS Subject | Materials Science, Multidisciplinary ; Physics, Condensed Matter |
| WOS ID | WOS:000236477800016 |
| Publisher | ELSEVIER SCIENCE BV |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/85738 |
| 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 |
| Recommended Citation GB/T 7714 | Yao, KL,Li, YL,Liu, ZL. First-principles study on the electronic structure and the ferromagnetic properties of the organic-inorganic hybrid compound Cr[(H3N-(CH2)(2)-PO3)(Cl)(H2O)][J]. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,2006,301(1):112-117. |
| APA | Yao, KL,Li, YL,&Liu, ZL.(2006).First-principles study on the electronic structure and the ferromagnetic properties of the organic-inorganic hybrid compound Cr[(H3N-(CH2)(2)-PO3)(Cl)(H2O)].JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,301(1),112-117. |
| MLA | Yao, KL,et al."First-principles study on the electronic structure and the ferromagnetic properties of the organic-inorganic hybrid compound Cr[(H3N-(CH2)(2)-PO3)(Cl)(H2O)]".JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 301.1(2006):112-117. |
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