Jahn-Teller Solid, Liquid and Gas spin Spin-crossover System Mn(taa)

ORAL

Abstract

Magnetoelectric coupling is of fundamental interest to understanding spin-charge-lattice interactions,
however also has potential for applications in spintroics for moving beyond Moore's law. The lower Young's modulus in molecule-based materials offers great potential for lattice-mediated magnetoelectric coupling. The molecular magnet Mn(taa) is a spin-crossover system where the spin-state has a phase transition between low-spin state to high-spin state around 45 K. Recently, the magnetoelectric coupling was observed in Mn(taa). Here, we investigated the microscopic origin of the phase transition and magnetoelectric coupling in spin-crossover system Mn(taa) via first-principles and Monte Carlo simulation. DFT calculations indicate that phonon play a key role during spin-crossover transition. Monte Carlo simulations using parameters from DFT and experimental data yield new physical insights into various phases observed experimentally. Jahn-Teller gas, liquid, and solid phases are defined according to the degrees of correlation in the polarization.

*This work was supported as part of M2QM, an EFRC funded by the U.S. DOE, BES under Award No. DE-SC0019330. Computations were done using the utilities of NERSC, XSEDE under Grant No. TG-PHY170023, and UFRC

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Presenters

  • Jie-Xiang Yu

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

Authors

  • Jie-Xiang Yu

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

  • Dian-Teng Chen

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

  • Jie Gu

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

  • Jia Chen

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

  • Jun Jiang

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

  • Long Zhang

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

  • Yue Yu

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

  • Xiaoguang Zhang

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

  • Vivien Zapf

    • Los Alamos Natl Lab
    • National High Magnetic Field Lab, Los Alamos National Lab
    • Pulsed Field Facility, Los Alamos National Lab
    • Los Alamos National Lab
    • Los Alamos National Laboratory

  • 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