Ab initio investigations in organic ferromagnet

Rong Tang Fu, Xiao Dong Wang, Xin Sun, Y. Kawazoe

Research output: Contribution to journalArticlepeer-review


" 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.

Original languageEnglish
Pages (from-to)1846
Number of pages1
JournalWuli Xuebao/Acta Physica Sinica
Issue number11
Publication statusPublished - 1998


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