Quantum paraelastic two-dimensional materials

Abstract

We study the elastic energy landscape of two-dimensional tin oxide (SnO) monolayers and demonstrate a transition temperature of $T_c=8.5\pm 1.8$ K 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 velocity autocorrelation throughout the MD evolution permits identifying soft phonon modes likely responsible for the 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 with charge doping: SnO monolayers could be 2D quantum paraelastic materials with a charge-tunable quantum phase transition.

Accepted at the Physical Review Letters on 12/12/18

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• Thermally-driven phase transitions in freestanding low-buckled silicene, germanene, and stanene
• Elasticity of 2D ferroelectrics across their paraelectric phase transformation
• Tuning energy barriers by doping 2D group-IV monochalcogenides