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    Magnetism, structure and chemical order in small CoPd clusters: A first-principles study

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    Type
    Article
    Authors
    Mokkath, Junais Habeeb
    KAUST Department
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2014-01
    Permanent link to this record
    http://hdl.handle.net/10754/563281
    
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    Abstract
    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 BV
    Journal
    Journal of Magnetism and Magnetic Materials
    DOI
    10.1016/j.jmmm.2013.08.050
    ae974a485f413a2113503eed53cd6c53
    10.1016/j.jmmm.2013.08.050
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program

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