Microscopic theory of spin-crossover phase transition and magnetoelectric coupling

ORAL

Abstract

The molecular magnet Mn(taa) is one of the earliest studied spin-crossover system where the spin can transit from a low-spin state to a high-spin state around 45 K. Very recently, the magnetoelectric coupling was observed in Mn(taa) and a microscopic theory is needed. Here, we investigated the atomistic origin of the phase transition and magnetoelectric coupling in spin-crossover system Mn(taa) via first-principles calculations and Monte Carlo simulations. By constructing a molecular-scale Hamiltonian, we discovered that the Jahn-Teller-induced inter-molecular strain interaction is the key factor in both the spin-crossover phase transition and magnetoelectric behaviors. Our work leads to a first theory that goes beyond the mean field approximation.

*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.

–

Presenters

  • Jie-Xiang Yu

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

Authors

  • Jie-Xiang Yu

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

  • Dian-Teng Chen

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

  • Jun Jiang

    • Department of Physics and 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
    • Physics, University of Florida

  • Long Zhang

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

  • Xiaoguang Zhang

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

  • Vivien Zapf

    • NHMFL, Los Alamos National Laboratory
    • Los Alamos National Laboratory, National High Magnetic Field Laboratory
    • Los Alamos National Laboratory
    • National High Magnetic Field Lab, Los Alamos National Lab
    • Los Alamos Natl Lab

  • 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 and Quantum Theory Project, University of Florida
    • Physics, Univrsity of FL
    • Physics, University of Florida