Theoretical study of electronic and structural phase transitions in MPS<sub>3</sub> with M = (Fe, Ni, Mn, Co)

ORAL

Abstract

Metal phosphorus trisulfides (MPS3 with M = Fe, Ni, Mn, Co) are layered materials which show Mott-insulator-to-metal transitions under the application of pressure. In addition, some of the compounds are reported to undergo structural phase transitions, making the theoretical description of the phase transitions more complicated. Here, we investigate the electronic and structural phase transitions of representative MPS3 compounds using first-principles methods based on density functional theory and dynamical mean-field theory. We discuss the origin and the relation of the two types of phase transitions and clarify the role of the electron correlation and interlayer stacking configurations. We also examine how different metal species change the evolution of the phases under pressure. Our results provide needed theoretical understanding of these tunable Mott insulators.

*This work has been supported by NSF DMREF grant DMR-1629059.

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Presenters

  • Minsung Kim

    • Department of Physics & Astronomy, Rutgers University
    • Ames Laboratory

Authors

  • Minsung Kim

    • Department of Physics & Astronomy, Rutgers University
    • Ames Laboratory

  • Heung-Sik Kim

    • Department of Physics, Kangwon National University
    • Department of Physics and Astronomy, Rutgers University; Kangwon National University, Chuncheon, Korea
    • Physics, Kangwon National University

  • Kristjan Haule

    • Department of Physics & Astronomy, Rutgers University
    • Dept. of Physics and Astronomy, Rutgers University, New Brunswick
    • Rutgers University, New Brunswick
    • Rutgers Univeristy
    • Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, United States
    • Department of Physics and Astronomy, Rutgers University
    • Rutgers University
    • Physics, Rutgers University
    • Physics & Astronomy, Rutgers University, New Brunswick, NJ, USA 08854

  • David Vanderbilt

    • Department of Physics and Astronomy, Piscataway, NJ 08854, Rutgers University
    • Department of Physics and Astronomy, Rutgers University, New Brunswick, NJ, USA
    • Department of Physics & Astronomy, Rutgers University
    • Physics and Astronomy, Rutgers University
    • Department of Physics and Astronomy, Rutgers University
    • Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, USA
    • Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, United States
    • Rutgers University
    • Physics, Rutgers University
    • Department of Physics and Astronomy, Rutgers University, New Brunswick
    • Rutgers University, New Brunswick