期刊
PHYSICAL REVIEW B
卷 80, 期 11, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.80.115414
关键词
-
资金
- U.S. Department of the Army [W911NF-06-1-0280]
First principles electronic structure calculations on a free CrSi12 cluster, a (CrSi12)(2) dimer, and CrSi12 clusters supported on Si(111) surfaces have been carried out within a gradient corrected density functional formalism using a supercell approach. The ground state of CrSi12 is a Cr centered hexagonal biprism of Si atoms in which the Cr spin moment is completely quenched. As two CrSi12 motifs are brought together, they form different composite units depending on initial direction of approach and, in most cases, the composite cluster is found to have a net spin moment. Cluster assemblies obtained by depositing CrSi12 motifs on a Si(111) surface exhibit similar finite spin moments for several initial directions of approach. An analysis of the electronic states shows that the origin of the magnetic moment lies in those Cr d-states that do not mix with silicon sp states. The studies suggest the possibility of forming silicon-based magnetic semiconductors through such assemblies.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据