Effect of dimerization on conductive and ferromagnetic properties of quasi-one-dimensional organic metallic-ferromagnet

摘要

First-principles calculations have been performed to study-the effect of the dimerization on the electronic band structure and ferromagnetic properties of-a simple quasi-one-dimensional organic metallid-ferromagnet model. The density of states, band structure and the spin magnetic moment were calculated. It is shown that the dimerization stabilizes the high-spin ground state and makes the ferromagnetism of the quasi-one-dimensional organic ferromagnet become enforced. By analysis of the band structures, we find that the dimerization. has little effect upon the conductivity of the quasi-one-dimensional organic metallic-ferromagnet, and Peierls phase transition cannot occur in the system. (C) 2004 Elsevier B.V. All rights preserved.