Pressure-induced destabilization and periodic lattice distortion in SnX<sub>2</sub> (X = S, Se)

ORAL

Abstract

Using first-principles calculations we investigate the behavior of tin disulfide (SnS2) and tin diselenide (SnSe2) under compression. In agreement with single-crystal X-ray diffraction, Raman, and transport measurements, we find that a commensurate √3 × √3 × 1 superlattice forms in both SnS2 and SnSe2 at elevated pressures. We show that the pressure-induced transition to the commensurate periodic lattice distortion (PLD) phase is due to the combined effect of strong Fermi surface nesting and electron-phonon coupling at a certain wave vector q = (1/3, 1/3, 0). We further compare our findings to similar PLD transitions associated with charge density wave orderings in transition metal dichalcogenides.

*G. P. K. and E. R. M. acknowledge the financial support by the National Science Foundation (Award No. OAC-1740263). C. H. acknowledges support by the Austrian Science Fund (FWF) Project No. J3806-N36 and the Vienna Science Cluster.

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Presenters

  • Gyanu Prasad Kafle

    • Department of Physics, Applied Physics, and Astronomy, Binghamton University-SUNY

Authors

  • Gyanu Prasad Kafle

    • Department of Physics, Applied Physics, and Astronomy, Binghamton University-SUNY

  • Christoph Heil

    • Institute of Theoretical and Computational Physics, Graz University of Technology

  • Hari Paudyal

    • Department of Physics, Applied Physics, and Astronomy, Binghamton University-SUNY

  • Jianjun Ying

    • Geophysical Laboratory, Carnegie Institution of Washington

  • Xiao-Jia Chen

    • Center for High Pressure Science and Technology Advanced Research

  • Viktor V. Struzhkin

    • Carnegie Institution of Washington, Geophysical Laboratory, Washington, DC 20015, USA
    • Geophysical Laboratory, Carnegie Institution of Washington
    • Geophysical Laboratory, Carnegie Institute of Washington

  • Elena R Margine

    • Department of Physics, Applied Physics, and Astronomy, Binghamton University-SUNY