First-principles study of the ferromagnetic and half-metallic properties of the fumarate-bridged polymer期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

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First-principles study of the ferromagnetic and half-metallic properties of the fumarate-bridged polymer

Authors:	Email author" target="_blank">K?L?Yao Email author L?Zhu Z?L?Liu

Institution:	(1) Department of Physics and State Key Laboratory of Laser Technology, Huazhong University of Science and Technology, 430074 Wuhan, P.R. China;(2) International Center of Materials Physics, The Chinese Academy of Science, 110015 Shengyang, P.R. China

Abstract:	Density-functional theory (DFT) with generalized gradient approximation (GGA) is applied to study the electronic structure and the magnetic properties of ferromagnet Cu( $\mu$ -C₄H₂O₄)(NH₃)₂]_n(H₂O)_m. The density of states, the electronic band structure and the spin magnetic moment are calculated. The calculations reveal that the compound has a stable half-metal-ferromagnetic ground state, and that there exists a dominant ferromagnetic interaction arising from the alkoxo-bridged dimeric part of the compound. The spin magnetic moment 1.0 $\mu_{B}$ per molecule mainly comes from the Cu ion with little contribution from O, N, C anion.Received: 5 October 2003, Published online: 12 July 2004PACS: 75.50.Xx Molecular magnetsK.L. Yao: wl-zl41@163.com

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