Investigating the Magnetic Properties of the Giant Mn<sub>84</sub> Torus

ORAL

Abstract

The giant single-molecule magnet Mn84 has a shape of torus of eighty-four Mn3+ ions (S=2). As the manganese atoms in Mn84 are all bridged by O2- or MeO- groups, strong pairwise exchange interactions between these manganese atoms are expected. Even though the magnetic susceptibility of this system has been measured experimentally, its electronic-magnetic structure and spin-spin couplings remain unknown. In this work, we investigate these interactions using first-principles calculations, from which a Heisenberg model is developed. The exchange coupling constants are extracted by fitting to the total energies of different spin configurations of Mn84. In addition, we compute the magnetic anisotropy energy by including spin-orbital couplings.

*This work was supported by the US Department of Energy’s EFRC program under Grant No. DE-SC0019330.

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Presenters

  • Dian-Teng Chen

    • Department of Physics, Center for Molecular Magnetic Quantum Materials and Quantum Theory Project, University of Florida
    • University of Florida

Authors

  • Dian-Teng Chen

    • Department of Physics, Center for Molecular Magnetic Quantum Materials and Quantum Theory Project, University of Florida
    • University of Florida

  • Henry F Schurkus

    • California Institute of Technology

  • Matthew J O'Rourke

    • California Institute of Technology

  • Ashlyn R Hale

    • University of Florida

  • George Christou

    • Univ of Florida
    • University of Florida

  • Garnet Chan

    • Caltech
    • California Institute of Technology

  • Hai-Ping Cheng

    • University of Florida
    • Department of Physics, Center for Molecular Magnetic Quantum Materials and Quantum Theory Project, University of Florida
    • Department of Physics, University of Florida
    • Physics, University of Florida