The ferromagnetic copper (II)-azido compound [Cu(L)2(N3)2]n [L=4-(dimethylamino)pyridine] studied by first-principle calculation

Cu2+ ions are doubly bridged by asymmetrical end-to-end (EE) azido groups in copper (II)-azido compound [Cu(L)2(N3)2]n [L=4-(dimethylamino)pyridine]. The electronic structure of its ferromagnetic ground state has been calculated using the self-consistent full-potential linearized augmented plane wave method (FP_LAPW) based on the density functional theory (DFT). The result shows that spin distribution and ferromagnetic coupling in the title compound are dominated by the spin delocalization effect from Cu2+ ions toward the azido groups, but weak spin polarization effects also contribute to the magnetic coupling through the asymmetrical EE azido groups.