Ab initio investigations in organic ferromagnet

" A Full Potential Linearized Augmented Plane Wave" scheme is applied to the study of the electronic and magnetic features on a simple organic ferromagnet modified by an organic high-spin segment (CH₂) to trans-polyacetylene. Some physical quantities, i. e., band structure, the total and partial spin densities of states, magnetic moment and splitting energy, are shown quantitatively in our report. An anti-ferromagnetic order is expected and a specific π orbital is announced to be important for the magnetic features in an organic ferromagnet.