dorsal/arxiv
View SchemaStructure, electronic properties and magnetic transition in manganese clusters
| Authors | Mukul Kabir, Abhijit Mookerjee, D. G. Kanhere |
|---|---|
| Categories | |
| ArXiv ID | physics/0606032 |
| URL | https://arxiv.org/abs/physics/0606032 |
| DOI | 10.1103/PhysRevB.73.224439 |
| Journal | Physical Review B 73, 224439 (2006) |
Abstract
We systematically investigate the structural, electronic and magnetic properties of Mn$_n$ clusters ($n =$ 2$-$20) within the {\it ab-initio} pseudopotential plane wave method using generalized gradient approximation for the exchange-correlation energy. A new kind of icosahedral structural growth has been predicted in the intermediate size range. Calculated magnetic moments show an excellent agreement with the Stern-Gerlach experiment. A transition from ferromagnetic to ferrimagnetic Mn$-$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 non-metal to metal transition is observed in this size range and the coordination dependence of $d-$electron localization is discussed.
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"abstract": "We systematically investigate the structural, electronic and magnetic\nproperties of Mn$_n$ clusters ($n =$ 2$-$20) within the {\\it ab-initio}\npseudopotential plane wave method using generalized gradient approximation for\nthe exchange-correlation energy. A new kind of icosahedral structural growth\nhas been predicted in the intermediate size range. Calculated magnetic moments\nshow an excellent agreement with the Stern-Gerlach experiment. A transition\nfrom ferromagnetic to ferrimagnetic Mn$-$Mn coupling takes place at $n=$ 5 and\nthe ferrimagnetic states continue to be the ground states for the entire size\nrange. Possible presence of multiple isomers in the experimental beam has been\nargued. No signature of non-metal to metal transition is observed in this size\nrange and the coordination dependence of $d-$electron localization is\ndiscussed.",
"arxiv_id": "physics/0606032",
"authors": [
"Mukul Kabir",
"Abhijit Mookerjee",
"D. G. Kanhere"
],
"categories": [
"physics.atm-clus"
],
"doi": "10.1103/PhysRevB.73.224439",
"journal_ref": "Physical Review B 73, 224439 (2006)",
"title": "Structure, electronic properties and magnetic transition in manganese clusters",
"url": "https://arxiv.org/abs/physics/0606032"
},
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