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

Handle URI:
http://hdl.handle.net/10754/563281
Title:
Magnetism, structure and chemical order in small CoPd clusters: A first-principles study
Authors:
Mokkath, Junais Habeeb
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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program
Publisher:
Elsevier BV
Journal:
Journal of Magnetism and Magnetic Materials
Issue Date:
Jan-2014
DOI:
10.1016/j.jmmm.2013.08.050
Type:
Article
ISSN:
03048853
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program

Full metadata record

DC FieldValue Language
dc.contributor.authorMokkath, Junais Habeeben
dc.date.accessioned2015-08-03T11:44:46Zen
dc.date.available2015-08-03T11:44:46Zen
dc.date.issued2014-01en
dc.identifier.issn03048853en
dc.identifier.doi10.1016/j.jmmm.2013.08.050en
dc.identifier.urihttp://hdl.handle.net/10754/563281en
dc.description.abstractThe 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.en
dc.publisherElsevier BVen
dc.subjectBinary nanoclustersen
dc.subjectDensity functional theoryen
dc.subjectNanoalloy magnetismen
dc.titleMagnetism, structure and chemical order in small CoPd clusters: A first-principles studyen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.identifier.journalJournal of Magnetism and Magnetic Materialsen
kaust.authorMokkath, Junais Habeeben
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