2,663 research outputs found
Vibrationally induced fourth-order magnetic anisotropy and tunnel splittings in Mn_{12}
From density-functional-theory (DFT) based methods we calculate the
vibrational spectrum of the Mn_{12}O_{12}(COOH)_{16}(H_2 O)_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.Comment: corres. author: [email protected] 4 pages, final version,
accepted PR
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Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/77217/1/AIAA-1999-910-203.pd
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