Studies on electronic structure and magnetic properties of an organic magnet with metallic Mn2+ and Cu2+ ions

	Studies on electronic structure and magnetic properties of an organic magnet with metallic Mn2+ and Cu2+ ions
	Yao, JG; Peng GX(彭光雄); Peng, GX
刊名	COMMUNICATIONS IN THEORETICAL PHYSICS
	2004
卷号	42 期号:5 页码:798-800
关键词	density-functional theory non purely organic magnet electronic structure ferromagnetic properties
通讯作者	Hubei Automot Ind Inst, Dept Basic Sci, Shiyan 442002, Peoples R China ; Chinese Acad Sci, Inst High Energy Phys, Beijing 100039, Peoples R China
英文摘要	The electronic structure and the magnetic properties of the non-pure organic ferromagnetic compound MnCu(pbaOH)(H2O)(3) with pbaOH = 2-hydroxy-1, 3-propylenebis (oxamato) are studied by using the density-functional theory with local-spin-density approximation. The density of states, total energy, and the spin magnetic moment are calculated. The calculations reveal that the compound MnCu(pbaOH)(H2O)(3) has a stable metal-ferromagnetic ground state, and the spin magnetic moment per molecule is 2.208 mu(B), and the spin magnetic moment is mainly from Mn ion and Cu ion. An antiferromagnetic order is expected and the antiferromagnetic exchange interaction of d-electrons of Cu and Mn passes through the antiferromagnetic interaction between the adjacent C, O, and N atoms along the path linking the atoms Cu and Mn.
学科主题	Physics
类目[WOS]	Physics, Multidisciplinary
研究领域[WOS]	Physics
原文出处	SCI
语种	英语
WOS记录号	WOS:000225674200031
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/238513]
专题	高能物理研究所_理论物理室
作者单位	中国科学院高能物理研究所
推荐引用方式 GB/T 7714	Yao, JG,Peng GX,Peng, GX. Studies on electronic structure and magnetic properties of an organic magnet with metallic Mn2+ and Cu2+ ions[J]. COMMUNICATIONS IN THEORETICAL PHYSICS,2004,42(5):798-800.
APA	Yao, JG,彭光雄,&Peng, GX.(2004).Studies on electronic structure and magnetic properties of an organic magnet with metallic Mn2+ and Cu2+ ions.COMMUNICATIONS IN THEORETICAL PHYSICS,42(5),798-800.
MLA	Yao, JG,et al."Studies on electronic structure and magnetic properties of an organic magnet with metallic Mn2+ and Cu2+ ions".COMMUNICATIONS IN THEORETICAL PHYSICS 42.5(2004):798-800.