Magnetic ordering, electronic structure and magnetic anisotropy energy in the high-spin Mn$_{10}$ single molecule magnet
Jens Kortus; Tunna Baruah; N. Bernstein; Mark R. Pederson · 2002 · arXiv
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Abstract (excerpt)
We report the electronic structure and magnetic ordering of the single molecule magnet [Mn$_{10}$O$_{4}$(2,2'-biphenoxide)$_{4}$Br$_{12}$]$^{4-}$ based on first-principles all-electron density-functional calculations. We find that two of the ten core Mn atoms are coupled antiferromagnetically to the remaining eight, resulting in a ferrimagnetic ground state with total spin S=13. The calculated magnetic anisotropy barrier is found to be 9 K in good agreement with experiment. The presence of the Br anions impact the electronic structure and therefore the magnetic properties of the 10 Mn atoms. H
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Metadata source: arXiv