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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.

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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