Si_n(n为4,5)Mn团簇的结构和磁性的第一原理研究  

The first-principle study on the structures and magnetic properties of Si_nMn(n=4,5)clusters

作　　者：杨保华[1] 李英兰[1] 陈强 麻华丽[1] 王锋[1] 

机构地区：[1]北京理工大学理学院物理系,北京100081

出　　处：《云南大学学报（自然科学版）》2005年第S3期535-539,共5页Journal of Yunnan University(Natural Sciences Edition)

摘　　要：采用基于第一原理的赝势平面波的方法计算了Sin(n为4,5)Mn团簇的结构和自旋极化特性.结果表明:在团簇中Mn原子更倾向位于团簇的表面,Si原子和Mn原子之间结合较弱;团簇基态具有6重的整体自旋多重度;源于Si的自旋极化方向和源于Mn原子周围的自旋极化方向取向相反,它们之间存在反铁磁耦合.The structure and the spin polarity distributing of Si clusters doping magnetic Mn atom was studied by using pseudopotential planewave method,based on density functional theory.It is found that the reciprocity between Si atom and Mn atom is weak,its wholly spin multiplicity is 6,the direction of the spin polarity rooted from Si atoms and from Mn atom is opposite,and they are antiferromagnetically coupled.

关 键 词：团簇 分子动力学 自旋极化 

分 类 号：O471[理学—半导体物理]