Fourth-Order Magnetic Anisotropy and Tunnel Splittings in Mn12 from 
Spin-Orbit-Vibron Interactions

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

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Fourth-Order Magnetic Anisotropy and Tunnel Splittings in Mn₁₂ from Spin-Orbit-Vibron Interactions

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

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Pederson, M. R., Bernstein, N., & Kortus, J. (2002). Fourth-Order Magnetic Anisotropy and Tunnel Splittings in Mn₁₂ from Spin-Orbit-Vibron Interactions. Physical Review Letters, 89(9): 097202.

Cite as: https://hdl.handle.net/21.11116/0000-000E-E97D-0

Abstract

From density-functional-theory based methods, we calculate the
vibrational spectrum of the Mn12O12(COOH)(16)(H2O)(4) molecular
magnet. Calculated infrared intensities are in accord with
experimental studies. There have been no ab initio attempts at
determining which interactions account for the fourth-order
anisotropy. We show that vibrationally induced distortions of
the molecule contribute to the fourth-order anisotropy
Hamiltonian and that the magnitude and sign of the effect (-6.2
K) is in good agreement with all experiments. Vibrationally
induced tunnel splittings in isotopically pure and natural
samples are predicted.