Quantum paraelastic two-dimensional materials

ORAL

Abstract

We study the elastic energy landscape of two-dimensional tin oxide (SnO) monolayers and discover a transition temperature using ab-initio molecular dynamics (MD), that is close to the value of the elastic energy barrier J derived from T = 0 K density functional theory calculations. The power spectra of the MD evolution permits identifying soft phonon modes likely responsible for the observed structural transformation. The mean atomic displacements obtained from a Bose-Einstein occupation of the phonon modes suggest the existence of a quantum paraelastic phase, that could be tuned charge doping, implying that SnO monolayers could be two-dimensional quantum paraelastic material with a charge-tunable quantum phase transition.

*T. B. was funded by the NSF (Grant No. DMR1610126) and S.B.L. by an Early Career Grant from the DOE (DE-SC0016139). Part of this work was performed at the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User Facility, under Contract No. DE-AC02-06CH11357. P.D. is funded by the Director, Office of Science, of the U.S. Department of Energy under contract DEAC02-06CH11357. Calculations were performed at Cori (NERSC), Carbon (ANL), and Trestles (Arkansas).

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Presenters

  • Tyler Bishop

    • University of Arkansas

Authors

  • Tyler Bishop

    • University of Arkansas

  • Erin Farmer

    • University of Arkansas

  • Afsana Sharmin

    • University of Arkansas

  • Alejandro Pacheco-Sanjuan

    • Mechanical Engineering, Universidad Tecnica Federico Santa Maria

  • Pierre Darancet

    • Center for Nanoscale Materials, Argonne National Laboratory
    • Argonne National Laboratory

  • Salvador Barraza-Lopez

    • University of Arkansas
    • Department of Physics, University of Arkansas