IMR OpenIR
Electronic Structure and Magnetic Properties of Cu[C(CN)(3)](2) and Mn[C(CN)(3)](2) Based on First Principles
Huang Hai-Ming1; Luo Shi-Jun1; Yao Kai-Lun2,3
Corresponding AuthorHuang Hai-Ming(smilehhm@163.com)
2010-11-15
Source PublicationCOMMUNICATIONS IN THEORETICAL PHYSICS
ISSN0253-6102
Volume54Issue:5Pages:938-942
AbstractThe electronic structure and the magnetic properties of the molecule-based ferromagnets Cu[C(CN)(3)](2) and Mn[C(CN)(3)](2) are studied according to first principles within density-functional theory (DFT) and the full potential linearized augmented plane wave (FP-LAPW) method. The total energy, atomic spin magnetic moments, and density of states (DOS) of Cu[C(CN)(3)](2) and Mn[C(CN)(3)](2) are all calculated. The calculations reveal that the compounds have a stable ferromagnetic ground state and half-metallic properties. The total spin magnetic moment is 1.0 mu(B) for Cu[C(CN)(3)](2) and 5.0 mu(B) for Mn[C(CN)(3)](2) per molecule, the magnetic moment mainly comes from metal atoms, although there is a slight contribution from N and C atoms.
Keywordfirst principles magnetic properties half-metallic properties
Funding OrganizationNational Natural Science Foundation of China ; Excellent Middle Age and Youth People Science and Technology Creative Team Foundation of the Educational Department of the Hubei Province
Indexed BySCI
Language英语
Funding ProjectNational Natural Science Foundation of China[10974048] ; Excellent Middle Age and Youth People Science and Technology Creative Team Foundation of the Educational Department of the Hubei Province[T200805]
WOS Research AreaPhysics
WOS SubjectPhysics, Multidisciplinary
WOS IDWOS:000284392200029
PublisherIOP PUBLISHING LTD
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/102573
Collection中国科学院金属研究所
Corresponding AuthorHuang Hai-Ming
Affiliation1.Hubei Univ Automot Technol, Sch Sci, Shiyan 442002, Peoples R China
2.Huazhong Univ Sci & Technol, Sch Phys, Wuhan 430074, Peoples R China
3.Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
Recommended Citation
GB/T 7714
Huang Hai-Ming,Luo Shi-Jun,Yao Kai-Lun. Electronic Structure and Magnetic Properties of Cu[C(CN)(3)](2) and Mn[C(CN)(3)](2) Based on First Principles[J]. COMMUNICATIONS IN THEORETICAL PHYSICS,2010,54(5):938-942.
APA Huang Hai-Ming,Luo Shi-Jun,&Yao Kai-Lun.(2010).Electronic Structure and Magnetic Properties of Cu[C(CN)(3)](2) and Mn[C(CN)(3)](2) Based on First Principles.COMMUNICATIONS IN THEORETICAL PHYSICS,54(5),938-942.
MLA Huang Hai-Ming,et al."Electronic Structure and Magnetic Properties of Cu[C(CN)(3)](2) and Mn[C(CN)(3)](2) Based on First Principles".COMMUNICATIONS IN THEORETICAL PHYSICS 54.5(2010):938-942.
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
[Huang Hai-Ming]'s Articles
[Luo Shi-Jun]'s Articles
[Yao Kai-Lun]'s Articles
Baidu academic
Similar articles in Baidu academic
[Huang Hai-Ming]'s Articles
[Luo Shi-Jun]'s Articles
[Yao Kai-Lun]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Huang Hai-Ming]'s Articles
[Luo Shi-Jun]'s Articles
[Yao Kai-Lun]'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.