Electronic, magnetic, and vibrational properties of the molecular magnet Mn4 monomer and dimer
arXiv:cond-mat/0307145 · doi:10.1016/j.jpcs.2003.11.024
Abstract
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.
arXiv commentsubmitted to Journal of Physics and Chemistry of Solids
References in corpus (4)
- High frequency EPR spectra of a molecular nanomagnet provide a key to understand Quantum Tunneling of the Magnetization
- The origin of second-order transverse magnetic anisotropy in Mn12-acetate
- Spin tunneling via dislocations in Mn-12 acetate crystals
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Cited by in corpus (4)
- Effect of extra electrons on the exchange and magnetic anisotropy in the anionic single-molecule magnet Mn12
- Single-ion and exchange anisotropy effects and multiferroic behavior in high-symmetry tetramer single molecule magnets
- Theory of high-symmetry tetramer single molecule magnets
- Electronic structure and magnetic anisotropy for nickel-based molecular magnets