Vibrationally induced fourth-order magnetic anisotropy and tunnel splittings in Mn_{12}

Details Vibrationally induced fourth-order magnetic anisotropy and tunnel splittings in Mn_{12} Vibrationally induced fourth-order magnetic anisotropy and tunnel splittings in Mn_{12}

2002-01-19

arxiv.org/abs/cond-mat/0201353v2

PRL 89, 097202 (2002)

Physics

Condensed Matter

Materials Science

corres. author: pederson@dave.nrl.navy.mil 4 pages, final version, accepted PRL

Scientific paper

10.1103/PhysRevLett.89.097202

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.

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