Journal of Magnetism and Magnetic Materials
We present first-principles study on the magnetic properties of the 3D metal-ligand coordination polymer [Cu(mal)(DMF)]n within the framework of density functional theory ( DFT) by using the full-potential linearized augmented plane-wave (FP-LAPW) method. The total and partial density of states ( DOS), the band structure, and the atomic spin magnetic moment of [ Cu( mal)( DMF)] n are calculated. The calculation reveals that [ Cu( mal)( DMF)] n is a ferromagnetic semiconductor. The calculated spin magnetic moment is about 1.000 mu B per molecule, which is in agreement with experimental value. (c) 2007 Elsevier B.V. All rights reserved.
关键词:
first-principles;electronic structure;ferromagnetic properties;complexes;acid
