Pressure-induced destabilization and periodic lattice distortion in SnX2 (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.

–

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