Structure, electronic properties, and magnetic transition in manganese clusters

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Mukul Kabir and Abhijit Mookerjee
Unit for Nanoscience and Technology, S. N. Bose National Center for Basic Sciences, JD Block, Sector III, Salt Lake City, Kolkata 700 098, India

D. G. Kanhere
Department of Physics and Center for Modeling and Simulation, University of Pune, Pune 411 007, India

Received 1 March 2006; revised 8 May 2006; published 28 June 2006

Wesystematically investigate the structural, electronic, and magnetic properties of Mn_nclusters (n=2–20) within the ab initio pseudopotential plane wave methodusing generalized gradient approximation for the exchange-correlation energy. A newkind of icosahedral structural growth has been predicted in theintermediate size range. Calculated magnetic moments show an excellent agreementwith the Stern-Gerlach experiment. A transition from ferromagnetic to ferrimagneticMn-Mn coupling takes place at n=5 and the ferrimagnetic statescontinue to be the ground states for the entire sizerange. Possible presence of multiple isomers in the experimental beamhas been argued. No signature of nonmetal to metal transitionis observed in this size range and the coordination dependenceof d-electron localization is discussed.

URL:	http://link.aps.org/doi/10.1103/PhysRevB.73.224439
DOI:	10.1103/PhysRevB.73.224439
PACS:	75.75.+a; 36.40.Cg; 61.46.Bc; 73.22.-f 75.75.+a Magnetic properties of nanostructures 36.40.Cg Electronic and magnetic properties of atomic and molecular clusters 61.46.Bc Clusters 73.22.-f Electronic structure of nanoscale materials including clusters, nanoparticles, nanotubes, and nanocrystals YEAR: 2006
KEYWORDS:	manganese, metal clusters, atomic clusters, ferromagnetic materials, ferrimagnetic materials, magnetic transitions, ab initio calculations, pseudopotential methods, exchange interactions (electron), electron correlations, magnetic moments, ground states, isomerism, localised states

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