Ab initio studies of ferromagnetic properties of galvinoxyl

Based on the generalized gradient approximation, a full potential linearized augmented plane-wave calculation on galvinoxyl has been performed. In order to understand the mechanisms of magnetic interactions, the total energy, the density of states, and the spontaneous magnetic moment per molecule we...

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Bibliographic Details
Published in:Journal of magnetism and magnetic materials 2003-02, Vol.257 (1), p.11-14
Main Authors: Luo, S.J., Yao, K.L.
Format: Article
Language:English
Subjects:
Condensed matter: electronic structure, electrical, magnetic, and optical properties
DFT
Electron states
Electronic band structure
Exact sciences and technology
Ferromagnetic properties
Magnetic properties and materials
Molecular magnets
Organic magnet
Physics
Plane-wave methods (including augmented plane-wave method)
Studies of specific magnetic materials
Theories and models of many electron systems
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Summary:Based on the generalized gradient approximation, a full potential linearized augmented plane-wave calculation on galvinoxyl has been performed. In order to understand the mechanisms of magnetic interactions, the total energy, the density of states, and the spontaneous magnetic moment per molecule were calculated. The calculations reveal that galvinoxyl has a ferromagnetic ground state, and the spontaneous magnetic moment per molecule is 0.996 μ B , which is in good agreement with the experiment. The magnetic moment of C2 and C2′ are larger than that of the free radical O1, this is a notable result.
ISSN:0304-8853
DOI:10.1016/S0304-8853(02)00980-0