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Technical Report CMS-TR-20060508


Title Structure, Electronic Properties, and Magnetic Transition in Manganese Clusters
Author/s Mukul Kabir, 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
Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411 007 India
Abstract We systematically investigate the structural, electronic, and magnetic properties of Mnn clusters (n=2–20) within the ab initio pseudopotential plane wave method using generalized gradient approximation for the exchange-correlation energy. A new kind of icosahedral structural growth has been predicted in the intermediate size range. Calculated magnetic moments show an excellent agreement with the Stern-Gerlach experiment. A transition from ferromagnetic to ferrimagnetic Mn-Mn coupling takes place at n=5 and the ferrimagnetic states continue to be the ground states for the entire size range. Possible presence of multiple isomers in the experimental beam has been argued. No signature of nonmetal to metal transition is observed in this size range and the coordination dependence of d-electron localization is discussed.
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Citing This Document Mukul Kabir, Abhijit Mookerjee, and D. G. Kanhere , Structure, Electronic Properties, and Magnetic Transition in Manganese Clusters . Technical Report CMS-TR-20060508 of the Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411007, India (2006); available at http://cms.unipune.ac.in/reports/.
Notes, Published Reference, Etc. Published as Physical Review B 73, 224439 (2006)
Contact kanhere AT unipune.ac.in
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