Magnetic ordering, electronic structure and magnetic anisotropy energy in the high-spin Mn${}_{10}$ single molecule magnet

Abstract

We report the electronic structure and magnetic ordering of the single molecule magnet [Mn${}_{10}$O${}_4$(2,2'-biphenoxide)${}_4$Br${}_{12}$]${}^{4-}$ based on first-principles all-electron density-functional calculations. We find that two of the ten core Mn atoms are coupled antiferromagnetically to the remaining eight, resulting in a ferrimagnetic ground state with total spin S=13. The calculated magnetic anisotropy barrier is found to be 9 K in good agreement with experiment. The presence of the Br anions impact the electronic structure and therefore the magnetic properties of the 10 Mn atoms. However, the electric field due to the negative charges has no significant effect on the magnetic anisotropy.

4 pages, submitted to PRB

References in corpus (1)

• A Distribution of Tunnel Splittings in Mn${}_{12}$-Acetate

Cited by in corpus (4)

• Spin quantum tunneling in single molecular magnets: fingerprints in transport spectroscopy of current and noise
• Quantum Theory of Molecular Magnetism
• Thermodynamic observables of Mn12-acetate calculated for the full spin-Hamiltonian
• A Theoretical Approach for Computing Magnetic Anisotropy in Single Molecule Magnets