DFT calculation of the intermolecular exchange interaction in the magnetic Mn${}_4$ dimer

Abstract

The dimeric form of the single-molecule magnet [Mn${}_4$O${}_3$Cl${}_4$(O${}_2$CEt)${}_3$(py)${}_3$]${}_2$ recently revealed interesting phenomena: no quantum tunneling at zero field and tunneling before magnetic field reversal. This is attributed to substantial antiferromagnetic exchange interaction between different monomers. The intermolecular exchange interaction, electronic structure and magnetic properties of this molecular magnet are calculated using density-functional theory within generalized-gradient approximation. Calculations are in good agreement with experiment.

4 pages

References in corpus (2)

• Effect of local Coulomb interactions on the electronic structure and exchange interactions in Mn12 magnetic molecules
• Vibrationally induced fourth-order magnetic anisotropy and tunnel splittings in Mn_{12}

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