First Principles Study of Electronic Structure and Half-metallicity of Molecule-based Ferromagnet Cr[N(CN)(2)](2)

doi:10.1088/1674-0068/24/02/189-193

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	First Principles Study of Electronic Structure and Half-metallicity of Molecule-based Ferromagnet Cr[N(CN)(2)](2)
	Huang, Hai-ming 1; Luo, Shi-jun 1; Liu, Guo-ying 1; Yao, Kai-lun 2,3
通讯作者	Huang, Hai-ming(smilehhm@163.com)
	2011-04-01
发表期刊	CHINESE JOURNAL OF CHEMICAL PHYSICS
ISSN	1674-0068
卷号	24 期号:2 页码:189-193
摘要	The 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.
关键词	First principles Magnetic property Half-metallic property
资助者	National 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
DOI	10.1088/1674-0068/24/02/189-193
收录类别	SCI
语种	英语
资助项目	National 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研究方向	Physics
WOS类目	Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000290478500012
出版者	CHINESE PHYSICAL SOC
引用统计	被引频次：1[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/104131
专题	中国科学院金属研究所
通讯作者	Huang, Hai-ming
作者单位	1.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
推荐引用方式 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.