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

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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.

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Authors and Affiliations

  1. Department of Physics and State Key Laboratory of Laser Technology, Huazhong University of Science and Technology, 430074, Wuhan, P.R. China

    K. L. Yao, L. Zhu & Z. L. Liu

  2. International Center of Materials Physics, The Chinese Academy of Science, 110015, Shengyang, P.R. China

    K. L. Yao

Authors
  1. K. L. Yao
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  2. L. Zhu
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  3. Z. L. Liu
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Corresponding author

Correspondence to K. L. Yao.

Additional information

Received: 5 October 2003, Published online: 12 July 2004

PACS:

75.50.Xx Molecular magnets

K.L. Yao: wl-zl41@163.com

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Yao, K.L., Zhu, L. & Liu, Z.L. First-principles study of the ferromagnetic and half-metallic properties of the fumarate-bridged polymer. Eur. Phys. J. B 39, 283–286 (2004). https://doi.org/10.1140/epjb/e2004-00192-y

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  • DOI: https://doi.org/10.1140/epjb/e2004-00192-y

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