Magnetic ordering, electronic structure, and magnetic anisotropy energy in the 
high-spin Mn10 single molecule magnet

Kortus, J.; Baruah, T.; Bernstein, N.; Pederson, M. R.

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Magnetic ordering, electronic structure, and magnetic anisotropy energy in the high-spin Mn₁₀ single molecule magnet

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Kortus, J.
Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;

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Citation

Kortus, J., Baruah, T., Bernstein, N., & Pederson, M. R. (2002). Magnetic ordering, electronic structure, and magnetic anisotropy energy in the high-spin Mn₁₀ single molecule magnet. Physical Review B, 66(9): 092403.

Cite as: https://hdl.handle.net/21.11116/0000-000E-E311-E

Abstract

We report the electronic structure and magnetic ordering of the
single molecule magnet [Mn10O4(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
impacts the electronic structure and therefore the magnetic
properties of the ten Mn atoms. However, the electric field due
to the negative charges has no significant effect on the
magnetic anisotropy.