Calculation of Exchange Coupling Constants in Mn-Ce Molecular Magnets

ORAL

Abstract

Recently several Mn-Ce molecular magnets have been synthesized, including Mn3Ce2 and Mn5Ce3 with three different ligands, but their magnetic properties are yet to be detailed. We calculate the energies of all the spin configurations of each of these molecules by density functional theory. From the calculations of each molecule, we determine a Heisenberg Hamiltonian with antiferromagnetic or ferromagnetic exchange coupling constants using both spin-projected and non-spin-projected energies of the broken symmetry solutions and compare the results to the coupling constants fitted from experimental susceptibility data.

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Presenters

  • Dianteng Chen

    Department of Physics and Quantum Theory Project, University of Florida, Department of Physics and the Quantum Theory Project, University of Florida

Authors

  • Dianteng Chen

    Department of Physics and Quantum Theory Project, University of Florida, Department of Physics and the Quantum Theory Project, University of Florida

  • Xiangguo Li

    Department of Physics and Quantum Theory Project, University of Florida

  • Yun-Peng Wang

    University of Florida, Department of Physics and Quantum Theory Project, University of Florida

  • Sayak Das Gupta

    Department of Chemistry, University of Florida

  • Xiaoguang Zhang

    Department of Physics and Quantum Theory Project, University of Florida, Department of Physics and the Quantum Theory Project, University of Florida, Department of Physics, University of Florida

  • George Christou

    Department of Chemistry, University of Florida

  • Hai-Ping Cheng

    Department of Physics and Quantum Theory Project, University of Florida, Department of Physics and the Quantum Theory Project, University of Florida