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

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

2003-03-31

arxiv.org/abs/cond-mat/0303645v1

Phys. Rev. B, 020405(R) (2003).

Physics

Condensed Matter

Materials Science

4 pages

Scientific paper

10.1103/PhysRevB.68.020405

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.

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