Magnetism, structure and chemical order in small CoPd clusters: A first-principles study
Type
ArticleAuthors
Mokkath, Junais HabeebKAUST Department
Material Science and Engineering ProgramPhysical Science and Engineering (PSE) Division
Date
2014-01Permanent link to this record
http://hdl.handle.net/10754/563281
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Show full item recordAbstract
The structural, electronic and magnetic properties of small ComPdn (N=m+n=8,m=0-N) nanoalloy clusters are studied in the framework of a generalized-gradient approximation to density-functional theory. The optimized cluster structures have a clear tendency to maximize the number of nearest-neighbor CoCo pairs. The magnetic order is found to be ferromagnetic-like (FM) for all the ground-state structures. Antiferromagnetic-like spin arrangements were found in some low-lying isomers. The average magnetic moment per atom μ̄N increases approximately linearly with Co content. A remarkable enhancement of the local Co moments is observed as a result of Pd doping. This is a consequence of the increase in the number of Co d holes, due to CoPd charge transfer, combined with the reduced local coordination. The influence of spin-orbit interactions on the cluster properties is also discussed. © 2013 Elsevier B.V.Publisher
Elsevier BVae974a485f413a2113503eed53cd6c53
10.1016/j.jmmm.2013.08.050