The ferromagnetic and half-metallic properties of the layered organic–inorganic hybrid Fe[CH 3(CH 2) 2PO 3(H 2O)]

The density-functional theory (DFT) within the full potential linearized augmented plane wave (FPLAPW) method was applied to study the layered organic–inorganic hybrid Fe[CH 3(CH 2) 2PO 3(H 2O)]. The relative stability of the ground state, the electronic band structure, the magnetic and the conducti...

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Bibliographic Details
Published in:Journal of magnetism and magnetic materials 2008-08, Vol.320 (15), p.2074-2077
Main Authors: Yao, K.L., Wang, Z.W., Liu, Z.L., Fan, S.W.
Format: Article
Language:English
Subjects:
Condensed matter: electronic structure, electrical, magnetic, and optical properties
DFT
Electron density of states and band structure of crystalline solids
Electron states
Electronic structure
Exact sciences and technology
Ferromagnet
Half-metallic property
Magnetic properties and materials
Nonmetallic ferromagnetic materials
Physics
Studies of specific magnetic materials
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Summary:The density-functional theory (DFT) within the full potential linearized augmented plane wave (FPLAPW) method was applied to study the layered organic–inorganic hybrid Fe[CH 3(CH 2) 2PO 3(H 2O)]. The relative stability of the ground state, the electronic band structure, the magnetic and the conducting properties were investigated. The calculations reveal that the compound has a stable ferromagnetic ground state and the spin magnetic moment per molecule is about 4.0 μ B, which is mainly from Fe(II) ion. By analysis of the band structure, we find that the compound has half-metallic properties.
ISSN:0304-8853
DOI:10.1016/j.jmmm.2008.03.027