Ab initio study of the electronic structure and the magnetic properties of polymers Co N(CN)(2) (2)(L) L = pyrazine dioxide (pzdo) and 2-methyl pyrazine dioxide (mpdo) with dual mu- and mu 3- N(CN)(2) (-) bridges

Journal of Magnetism and Magnetic Materials, 2008, 320(6): -.

Ab initio study of the electronic structure and the magnetic properties of polymers Co N(CN)(2) (2)(L) L = pyrazine dioxide (pzdo) and 2-methyl pyrazine dioxide (mpdo) with dual mu- and mu 3- N(CN)(2) (-) bridges

Keywords： ab initio;FP-LAPW;electronic structure;ferromagnetic property;networks;molecule;ni;co

The first principle within the full potential linearized augmented-plane-wave (FP-LAPW) method was applied to study the compound of Co[N(CN)(2)](2)(L) [L = pyrazine dioxide (pzdo) and 2-methyl pyrazine dioxide (mpdo)] with dual mu- and mu 3-[N(CN)(2)](-) bridges. The density of states, the electronic band structure and the spin magnetic moment are calculated. The calculations reveal that these two compounds have a ferromagnetic (FM) interaction arising from the 1,5-mu- and mu 3-[N(CN)(2)](-) bridges. The spin magnetic moment mainly comes from the Co ion with little contribution from N, O and C anions. (C) 2007 Elsevier B.V. All rights reserved.

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Ab initio study of the electronic structure and the magnetic properties of polymers Co N(CN)(2) (2)(L) L = pyrazine dioxide (pzdo) and 2-methyl pyrazine dioxide (mpdo) with dual mu- and mu 3- N(CN)(2) (-) bridges

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