IMR OpenIR
First Principles Study of Electronic Structure and Half-metallicity of Molecule-based Ferromagnet Cr[N(CN)(2)](2)
Huang, Hai-ming1; Luo, Shi-jun1; Liu, Guo-ying1; Yao, Kai-lun2,3
Corresponding AuthorHuang, Hai-ming(smilehhm@163.com)
2011-04-01
Source PublicationCHINESE JOURNAL OF CHEMICAL PHYSICS
ISSN1674-0068
Volume24Issue:2Pages:189-193
AbstractThe electronic structure and half-metallicity of molecule-based ferromagnet Cr [N(CN)(2)](2) have been investigated using first-principles with generalized gradient approximation. The total energy, spin-polarized electronic band structure, density of states (DOSs) and spin magnetic moments were all calculated. The calculations reveal that the compound Cr[N(CN)(2)](2) is a really half-metallic ferromagnet with a integral magnetic moment of 2.0000 mu(B) per molecule in the optimized lattice constant. Based on the spin distribution and the DOS, it is found that the total magnetic moment is mainly from the Cr2+ with relative small contribution from C and N atoms. The sensitivity of the half-metallicity to small change in lattice constant is also discussed.
KeywordFirst principles Magnetic property Half-metallic property
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
DOI10.1088/1674-0068/24/02/189-193
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, Atomic, Molecular & Chemical
WOS IDWOS:000290478500012
PublisherCHINESE PHYSICAL SOC
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/104131
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,Liu, Guo-ying,et al. First Principles Study of Electronic Structure and Half-metallicity of Molecule-based Ferromagnet Cr[N(CN)(2)](2)[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2011,24(2):189-193.
APA Huang, Hai-ming,Luo, Shi-jun,Liu, Guo-ying,&Yao, Kai-lun.(2011).First Principles Study of Electronic Structure and Half-metallicity of Molecule-based Ferromagnet Cr[N(CN)(2)](2).CHINESE JOURNAL OF CHEMICAL PHYSICS,24(2),189-193.
MLA Huang, Hai-ming,et al."First Principles Study of Electronic Structure and Half-metallicity of Molecule-based Ferromagnet Cr[N(CN)(2)](2)".CHINESE JOURNAL OF CHEMICAL PHYSICS 24.2(2011):189-193.
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
[Liu, Guo-ying]'s Articles
Baidu academic
Similar articles in Baidu academic
[Huang, Hai-ming]'s Articles
[Luo, Shi-jun]'s Articles
[Liu, Guo-ying]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Huang, Hai-ming]'s Articles
[Luo, Shi-jun]'s Articles
[Liu, Guo-ying]'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.