摘要
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．
Abstract 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 (CH 2) 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.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
1998年第11期1840-1846,共7页
Acta Physica Sinica
基金
国家自然科学基金
国家攀登计划
