Electronic Structure and Magnetic Properties of Cu[C(CN)(3)](2) and Mn[C(CN)(3)](2) Based on First Principles

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	Electronic Structure and Magnetic Properties of Cu[C(CN)(3)](2) and Mn[C(CN)(3)](2) Based on First Principles
	Huang Hai-Ming 1; Luo Shi-Jun 1; Yao Kai-Lun 2,3
通讯作者	Huang Hai-Ming(smilehhm@163.com)
	2010-11-15
发表期刊	COMMUNICATIONS IN THEORETICAL PHYSICS
ISSN	0253-6102
卷号	54 期号:5 页码:938-942
摘要	The 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.
关键词	first principles magnetic properties half-metallic properties
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
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, Multidisciplinary
WOS记录号	WOS:000284392200029
出版者	IOP PUBLISHING LTD
引用统计	被引频次：2[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/321006/102573
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,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.