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

Abstract

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.

corres. author: [email protected] 4 pages, final version, accepted PRL

References in corpus (2)

• A Distribution of Tunnel Splittings in Mn${}_{12}$-Acetate
• Magnetic Field Effects on the Far-Infrared Absorption in Mn_12-acetate

Cited by in corpus (10)

• Electron transport through single Mn12 molecular magnets
• Role of vibrations on decoherence in molecular spin qubits: The case of [Cu(mnt)${}_2$]${}^{2-}$
• DFT calculation of the intermolecular exchange interaction in the magnetic Mn${}_4$ dimer
• Properties of low-lying excited manifolds in the Mn12 acetate
• Effect of extra electrons on the exchange and magnetic anisotropy in the anionic single-molecule magnet Mn12
• Quantum Theory of Molecular Magnetism
• Tight Binding Model of Mn12 Single Molecule Magnets: Electronic and Magnetic Structure and Transport Properties
• Electronic, magnetic, and vibrational properties of the molecular magnet Mn4 monomer and dimer
• Incommensurate Transverse Anisotropy Induced by Disorder and Spin-Orbit-Vibron Coupling in Mn12-acetate
• Stochastic Boltzmann Equation for Magnetic Relaxation in High-Spin Molecules