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
	H. M. Huang ; S. J. Luo ; K. L. Yao
刊名	Communications in Theoretical Physics
	2010
卷号	54 期号:5 页码:938-942
关键词	first principles magnetic properties half-metallic properties organic/inorganic hybrid materials coordination polymers crystal-structure 1st-principles
ISSN号	0253-6102
中文摘要	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.
原文出处	://WOS:000284392200029
公开日期	2012-04-13
内容类型	期刊论文
源URL	[http://210.72.142.130/handle/321006/31168]
专题	金属研究所_中国科学院金属研究所
推荐引用方式 GB/T 7714	H. M. Huang,S. J. Luo,K. L. Yao. 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	H. M. Huang,S. J. Luo,&K. L. Yao.(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	H. M. Huang,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.