| First-principles study on the metallic antiferromagnet Co[PhPO3]center dot H2O | |
| Yao, K. L.; Li, X. L.; Liu, Z. L.; Li, Y. L.; Gao, G. Y. | |
| Corresponding Author | Yao, K. L.(klyao@hust.edu.cn) |
| 2007-05-01 | |
| Source Publication | JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
 |
| ISSN | 0304-8853 |
| Volume | 312Issue:1Pages:16-20 |
| Abstract | 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. |
| Keyword | first principles electronic structure magnetic properties transition metal phosphonate |
| DOI | 10.1016/j.jmmm.2006.09.002 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Research Area | Materials Science ; Physics |
| WOS Subject | Materials Science, Multidisciplinary ; Physics, Condensed Matter |
| WOS ID | WOS:000245793800005 |
| Publisher | ELSEVIER SCIENCE BV |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/90943 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Yao, K. L. |
| 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, K. L.,Li, X. L.,Liu, Z. L.,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 | Yao, K. L.,Li, X. L.,Liu, Z. L.,Li, Y. L.,&Gao, G. Y..(2007).First-principles study on the metallic antiferromagnet Co[PhPO3]center dot H2O.JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,312(1),16-20. |
| MLA | Yao, K. L.,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. |
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