Emergence of noncollinear magnetic ordering in small magnetic clusters: Mn$_n$ and As@Mn$_n$

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Kabir, Mukul
Kanhere, D. G.
Mookerjee, Abhijit
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Using first-principles density functional calculations, we have studied the magnetic ordering in pure Mn$_n$ ($n=2-$10, 13, 15, 19) and As@Mn$_n$ ($n=1-$10) clusters. Although, for both pure and doped manganese clusters, there exists many collinear and noncollinear isomers close in energy, the smaller clusters with $n\leqslant$5 have collinear magnetic ground state and the emergence of noncollinear ground states is seen for $n\geqslant$6 clusters. Due to strong $p-d$ hybridization in As@Mn$_n$ clusters, the binding energy is substantially enhanced and the magnetic moment is reduced compared to the corresponding pure Mn$_n$ clusters.
Comment: 10 Pages and 5 Figures
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Physics - Atomic and Molecular Clusters
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