IMR OpenIR
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 AuthorYao, K. L.(klyao@hust.edu.cn)
2007-05-01
Source PublicationJOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
ISSN0304-8853
Volume312Issue:1Pages:16-20
AbstractThe 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.
Keywordfirst principles electronic structure magnetic properties transition metal phosphonate
DOI10.1016/j.jmmm.2006.09.002
Indexed BySCI
Language英语
WOS Research AreaMaterials Science ; Physics
WOS SubjectMaterials Science, Multidisciplinary ; Physics, Condensed Matter
WOS IDWOS:000245793800005
PublisherELSEVIER SCIENCE BV
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/90943
Collection中国科学院金属研究所
Corresponding AuthorYao, K. L.
Affiliation1.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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Yao, K. L.]'s Articles
[Li, X. L.]'s Articles
[Liu, Z. L.]'s Articles
Baidu academic
Similar articles in Baidu academic
[Yao, K. L.]'s Articles
[Li, X. L.]'s Articles
[Liu, Z. L.]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Yao, K. L.]'s Articles
[Li, X. L.]'s Articles
[Liu, Z. L.]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.