用自旋极化的MS-Xα方法研究了原子簇Sm5Co28Si6的电子态密度、自旋能级劈裂及原子磁矩.结果显示,由于Sm-Co间的轨道杂化效应,使Sm原子的5d0空轨道上占据了少量5d电子.Co(3d)-Sm(5d)电子间的直接交换作用,构成Sm-Co间的主要耦合方式,这是化合物SmCo5.85Si0.90中形成铁磁性长程序的一个重要因素.Si的掺杂使2e晶位的负交换耦合作用明显减弱,Fermi面处电子间键合作用增强,化合物的系统自由能降低,从而有利于形成稳定的铁磁性结构.考虑到深层4f电子的局域性以及轨道杂化效应所产生的少量5d电子,可以得到Sm的原子磁矩为1.24μB,与顺磁盐中Sm3+的磁矩实验值(1.32～1.63μB)基本符合.
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