Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1804024 | Journal of Magnetism and Magnetic Materials | 2008 | 5 Pages |
Abstract
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 μB per molecule, which is in agreement with experimental value.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
K.L. Yao, J.Q. Zhang, Z.L. Liu, G.Y. Gao, Y.L. Li, D. Xi, Q. Ning,