Electronic, magnetic, and vibrational properties of the molecular magnet Mn4 monomer and dimer

Details Electronic, magnetic, and vibrational properties of the molecular magnet Mn4 monomer and dimer Electronic, magnetic, and vibrational properties of the molecular magnet Mn4 monomer and dimer

2003-07-07

arxiv.org/abs/cond-mat/0307145v1

Physics

Condensed Matter

Materials Science

submitted to Journal of Physics and Chemistry of Solids

Scientific paper

10.1016/j.jpcs.2003.11.024

A new type of the single-molecule magnet [Mn_4 O_3 Cl_4 (O_2 CEt)_3(py)_3] forms dimers. Recent magnetic hysteresis measurements on this single-molecular magnet revealed interesting phenomena: an absence of quantum tunneling at zero magnetic field and tunneling before magnetic field reversal. This is attributed to a significant antiferromagnetic exchange interaction between different monomers. To investigate this system, we calculate the electronic structure, magnetic properties, intramolecular and intermolecular exchange interactions using density-functional theory within the generalized-gradient approximation. Our calculations agree with experiment. We also calculate vibrational infrared absorption and Raman scattering intensities for the monomer which can be tested experimentally.

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