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Title: Toward Quantum Paraelectric, Paraelastic, and Paramagnetic 2D Materials

Journal Article · · Annalen der Physik (Leipzig)

Quantum fluctuations are known to affect the finite-temperature properties of materials made out of light elements such as hydrogen and helium. More recently, it has also been realized that quantum effects may play a role on structural transformations of ferroic materials containing heavier atoms, provided the energy barrier separating two different phases is small when compared to thermal fluctuations. Herein, 2D ferroelectric and ferroelastic materials are showcased as potential candidates to experience quantum effects on their structural conformation at liquid helium temperatures. A brief literature overview of the path integral molecular dynamics approach, which could be useful for the discovery of quantum paraelectric, paraelastic, and paramagnetic behavior in 2D materials, is also provided.

Research Organization:
Univ. of Arkansas, Fayetteville, AR (United States)
Sponsoring Organization:
USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC02-05CH11231; SC0016139
OSTI ID:
1802840
Journal Information:
Annalen der Physik (Leipzig), Journal Name: Annalen der Physik (Leipzig) Journal Issue: 2 Vol. 532; ISSN 0003-3804
Publisher:
WileyCopyright Statement
Country of Publication:
United States
Language:
English

References (39)

Ab initio path-integral molecular dynamics journal June 1994
Macroscopic quantum effects in superfluids journal April 1969
i-PI: A Python interface for ab initio path integral molecular dynamics simulations journal March 2014
Electronic Structure book September 2020
Electronic Structure book January 2004
The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus journal November 2015
Two-Dimensional Disorder in Black Phosphorus and Monochalcogenide Monolayers journal February 2016
The nature of the hydrated excess proton in water journal February 1999
Polymorphic transitions in single crystals: A new molecular dynamics method journal December 1981
Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids journal April 1981
Ab initio path integral molecular dynamics: Basic ideas journal March 1996
Strain-tunable topological quantum phase transition in buckled honeycomb lattices journal May 2015
Molecular dynamics without effective potentials via the Car-Parrinello approach journal August 1990
Macroscopic quantum effects in superfluids journal January 1968
Electronic and optical properties of strained graphene and other strained 2D materials: a review journal August 2017
The λ -Transition in Liquid Helium journal June 1953
Effect of quantum fluctuations on structural phase transitions in SrTiO 3 and BaTiO 3 journal March 1996
Strain gauge fields for rippled graphene membranes under central mechanical load: An approach beyond first-order continuum elasticity journal April 2013
Graphene's morphology and electronic properties from discrete differential geometry journal March 2014
Tuning the ferroelectric-to-paraelectric transition temperature and dipole orientation of group-IV monochalcogenide monolayers journal January 2018
Evolution of elastic moduli through a two-dimensional structural transformation journal March 2019
Multiferroic Two-Dimensional Materials journal May 2016
Structural Phase Transition and Material Properties of Few-Layer Monochalcogenides journal December 2016
Quantum Paraelastic Two-Dimensional Materials journal January 2019
Crystal Structure and Pair Potentials: A Molecular-Dynamics Study journal October 1980
Path-integral computation of the low-temperature properties of liquid He 4 journal January 1986
Path-integral calculations of normal liquid He 3 journal July 1992
Equation of State of the Hydrogen Plasma by Path Integral Monte Carlo Simulation journal October 1994
The density functional formalism, its applications and prospects journal July 1989
Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients journal October 1992
Path integrals in the theory of condensed helium journal April 1995
The properties of hydrogen and helium under extreme conditions journal November 2012
Discovery of robust in-plane ferroelectricity in atomic-thick SnTe journal July 2016
i-PI: A Python interface for ab initio path integral molecular dynamics simulations text January 2014
Graphene's morphology and electronic properties from discrete differential geometry text January 2014
Strain-tunable topological quantum phase transition in buckled honeycomb lattices text January 2015
The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus text January 2015
Tuning the ferro- to para-electric transition temperature and dipole orientation of group-IV monochalcogenide monolayers text January 2017
Quantum paraelastic two-dimensional materials text January 2018