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中国物理学会期刊

纯有机聚合物磁性的第一性原理研究

CSTR: 32037.14.aps.47.1840

AB INITIO INVESTIGATIONS IN ORGANIC FERROMAGNET

CSTR: 32037.14.aps.47.1840
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  • 基于全电子势线性缀加平面波的第一性原理计算,针对在聚乙炔的侧链上挂有有机自由基团(CH2)的典型纯有机磁性聚合物体系的能带结构、带自旋的总的和分的电子态密度、劈裂能量、磁矩等物理量进行了定量分析,发现自旋能带劈裂发生在布里渊区边界上,定量说明了这一体系是反铁磁的,同时说明有机聚合物中只有共轭π电子对磁性有贡献.

     

    “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.

     

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