Structure, electronic properties and magnetic transition in manganese clusters

Details Structure, electronic properties and magnetic transition in manganese clusters Structure, electronic properties and magnetic transition in manganese clusters

2006-06-04

arxiv.org/abs/physics/0606032v1

Physical Review B 73, 224439 (2006)

Physics

Atomic and Molecular Clusters

11 Pages and 9 Figures. Physical Review B (in press)

Scientific paper

10.1103/PhysRevB.73.224439

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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