The magnetic behavior and electronic structure of manganese (II)-azido complex Mn(L)(2)(N3)(2) (n) studied by first-principle calculation

Manganese (II)-azido complex [Mn(L)(2)(N3)(2)](n) (L=4-cyanopyridine) has been studied with the self-consistent full-potential linearized augmented plane wave method (FP-LAPW) based on the density functional theory (DFT). Spin distributions in ferromagnetic and antiferromagnetic states of it have been obtained by the calculation. The result shows that magnetic coupling through azido groups should be attributed to the spin delocalization effect. (c) 2006 Elsevier B.V. All rights reserved.