TY - JOUR
T1 - Quantum Paraelastic Two-Dimensional Materials
AU - Bishop, Tyler B.
AU - Farmer, Erin E.
AU - Sharmin, Afsana
AU - Pacheco-Sanjuan, Alejandro
AU - Darancet, Pierre
AU - Barraza-Lopez, Salvador
N1 - Funding Information:
T. B. B. was funded by the National Science Foundation (NSF) (Grant No. DMR-1610126), A. P. S. by FONDECYT, Project No. 1171600 (Chile), P. D. by Laboratory Directed Research and Development funding from Argonne National Laboratory, provided by the Director, Office of Science, of the U.S. DOE under Award No. DE-AC02-06CH11357, and S. B. L. by the U.S. DOE, Office of Basic Energy Sciences (Early Career Award No. DE-SC0016139). Part of this Letter was performed at the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User Facility, and supported by the U.S. DOE, Office of Science, under Award No. DE-AC02-06CH11357. Calculations were performed on Cori at the National Energy Research Scientific Computing Center (NERSC), a U.S. DOE Office of Science User Facility operated under Award No. DE-AC02-05CH11231. Conversations with P. Kumar, B. Fregoso, and G. Naumis are gratefully acknowledged.
Publisher Copyright:
© 2019 American Physical Society.
PY - 2019/1/9
Y1 - 2019/1/9
N2 - We study the elastic energy landscape of two-dimensional tin oxide (SnO) monolayers and demonstrate a transition temperature of Tc=8.5±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 permit 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.
AB - We study the elastic energy landscape of two-dimensional tin oxide (SnO) monolayers and demonstrate a transition temperature of Tc=8.5±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 permit 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.
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U2 - 10.1103/PhysRevLett.122.015703
DO - 10.1103/PhysRevLett.122.015703
M3 - Article
C2 - 31012714
AN - SCOPUS:85059841842
SN - 0031-9007
VL - 122
JO - Physical Review Letters
JF - Physical Review Letters
IS - 1
M1 - 015703
ER -