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Title: 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 Tc=8.5±1.8K using ab initio molecular dynamics (MD) that is close to the value of the elastic energy barrier J derived from T=0K 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.

Authors:
 [1];  [1];  [1];  [2];  [3];  [4]
  1. Univ. of Arkansas, Fayetteville, AR (United States). Dept. of Physics
  2. Univ. Técnica Federico Santa María, Valparaíso (Chile). Dept. de Ingeniería Mecánic
  3. Argonne National Lab. (ANL), Argonne, IL (United States). Center for Nanoscale Materials
  4. Univ. of Arkansas, Fayetteville, AR (United States). Dept. of Physics; Argonne National Lab. (ANL), Argonne, IL (United States). Center for Nanoscale Materials
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
National Science Foundation (NSF); USDOE Office of Science (SC)
OSTI Identifier:
1491073
Alternate Identifier(s):
OSTI ID: 1490136
Grant/Contract Number:  
AC02-06CH11357; AC02-05CH11231; SC0016139; DMR-1610126
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 122; Journal Issue: 1; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; quantum materials

Citation Formats

Bishop, Tyler B., Farmer, Erin E., Sharmin, Afsana, Pacheco-Sanjuan, Alejandro, Darancet, Pierre, and Barraza-Lopez, Salvador. Quantum Paraelastic Two-Dimensional Materials. United States: N. p., 2019. Web. doi:10.1103/PhysRevLett.122.015703.
Bishop, Tyler B., Farmer, Erin E., Sharmin, Afsana, Pacheco-Sanjuan, Alejandro, Darancet, Pierre, & Barraza-Lopez, Salvador. Quantum Paraelastic Two-Dimensional Materials. United States. doi:10.1103/PhysRevLett.122.015703.
Bishop, Tyler B., Farmer, Erin E., Sharmin, Afsana, Pacheco-Sanjuan, Alejandro, Darancet, Pierre, and Barraza-Lopez, Salvador. Wed . "Quantum Paraelastic Two-Dimensional Materials". United States. doi:10.1103/PhysRevLett.122.015703.
@article{osti_1491073,
title = {Quantum Paraelastic Two-Dimensional Materials},
author = {Bishop, Tyler B. and Farmer, Erin E. and Sharmin, Afsana and Pacheco-Sanjuan, Alejandro and Darancet, Pierre and Barraza-Lopez, Salvador},
abstractNote = {We study the elastic energy landscape of two-dimensional tin oxide (SnO) monolayers and demonstrate a transition temperature of Tc=8.5±1.8K using ab initio molecular dynamics (MD) that is close to the value of the elastic energy barrier J derived from T=0K 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.},
doi = {10.1103/PhysRevLett.122.015703},
journal = {Physical Review Letters},
issn = {0031-9007},
number = 1,
volume = 122,
place = {United States},
year = {2019},
month = {1}
}

Journal Article:
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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Discovery of robust in-plane ferroelectricity in atomic-thick SnTe
journal, July 2016