Document Type
Article
Original Publication Date
2009
Journal/Book/Conference Title
Physical Review B
Volume
80
Issue
11
DOI of Original Publication
10.1103/PhysRevB.80.115414
Date of Submission
April 2015
Abstract
First principles electronic structure calculations on a free CrSi12cluster, 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.
Rights
Robles, R., Khanna, S.N. Magnetism in assembled and supported silicon endohedral cages: First-principles electronic structure calculations. Physical Review B, 80, 115414 (2009). Copyright © 2009 American Physical Society.
Is Part Of
VCU Physics Publications
Comments
Originally published by the American Physical Society at: http://dx.doi.org/10.1103/PhysRevB.80.115414