Ab initio studies of ferromagnetic properties of galvinoxyl

Based on the generalized gradient approximation, a full potential linearized augmented plane-wave calculation on galvinoxyl has been performed. In order to understand the mechanisms of magnetic interactions, the total energy, the density of states, and the spontaneous magnetic moment per molecule were calculated. The calculations reveal that galvinoxyl has a ferromagnetic ground state, and the spontaneous magnetic moment per molecule is 0.996 mu(B), which is in good agreement with the experiment. The magnetic moment of C2 and C2' are larger than that of the free radical O1, this is a notable result. (C) 2002 Elsevier Science B.V. All rights reserved.