Ligand Optimization for the Spin-Lattice Coupling of Single-Molecule Magnets Mn<sub>3</sub>

ORAL

Abstract

Single molecule magnets (SMM) exhibit a pseudo-multiferroicity which arises from structural changes that occur during spin state transitions. This spin-lattice coupling leads directly to magnetocapacitance which may also allow the spin state of the ground state to be tuned via strain. We propose that this tuning can be performed via replacement of the ligands which surround the SMM core atoms, and we attempt to search for a ligand which maximizes the spin-lattice coupling in the SMM Mn3 as a test case. We use density functional theory (DFT) calculations, Bayesian optimization, and slightly modified atomic environment vectors (AEVs) to perform the search. These techniques are employed in order to minimize the cost of searching through a large number of candidate ligands from the PubChem database. Following this procedure, we have obtained evidence that the spin-lattice coupling can be affected through a judicious choice of ligand.

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Presenters

  • Jie Gu

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

Authors

  • Jie Gu

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

  • William Perry

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

  • Maher Yazbak

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

  • Dianteng Chen

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

  • Mark E. Turiansky

    • University of California, Santa Barbara
    • Department of Physics, University of California, Santa Barbara

  • Hai-Ping Cheng

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