TY - JOUR
T1 - Magnetism, structure and chemical order in small CoPd clusters: A first-principles study
AU - Mokkath, Junais Habeeb
N1 - KAUST Repository Item: Exported on 2020-10-01
PY - 2014/1
Y1 - 2014/1
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/563281
UR - https://linkinghub.elsevier.com/retrieve/pii/S030488531300615X
UR - http://www.scopus.com/inward/record.url?scp=84884558233&partnerID=8YFLogxK
U2 - 10.1016/j.jmmm.2013.08.050
DO - 10.1016/j.jmmm.2013.08.050
M3 - Article
SN - 0304-8853
VL - 349
SP - 109
EP - 115
JO - Journal of Magnetism and Magnetic Materials
JF - Journal of Magnetism and Magnetic Materials
ER -