Title
Quantum effects in a free-standing graphene lattice : path-integral against classical Monte Carlo simulations Quantum effects in a free-standing graphene lattice : path-integral against classical Monte Carlo simulations
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Lancaster, Pa ,
Subject
Physics
Source (journal)
Physical review : B : condensed matter and materials physics. - Lancaster, Pa, 1998 - 2015
Volume/pages
92(2015) :19 , 6 p.
ISSN
1098-0121
1550-235X
1098-0121
Article Reference
195416
Carrier
E-only publicatie
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
In order to study quantum effects in a two-dimensional crystal lattice of a free-standing monolayer graphene, we have performed both path-integral Monte Carlo (PIMC) and classical Monte Carlo (MC) simulations for temperatures up to 2000 K. The REBO potential is used for the interatomic interaction. The total energy, interatomic distance, root-mean-square displacement of the atom vibrations, and the free energy of the graphene layer are calculated. The obtained lattice vibrational energy per atom from the classical MC simulation is very close to the energy of a three-dimensional harmonic oscillator 3k(B)T. The PIMC simulation shows that quantum effects due to zero-point vibrations are significant for temperatures T < 1000 K. The quantum contribution to the lattice vibrational energy becomes larger than that of the classical lattice for T < 400 K. The lattice expansion due to the zero-point motion causes an increase of 0.53% in the lattice parameter. A minimum in the lattice parameter appears at T similar or equal to 500 K. Quantum effects on the atomic vibration amplitude of the graphene lattice and its free energy are investigated.
E-info
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Full text (open access)
https://repository.uantwerpen.be/docman/irua/b1564c/131144.pdf
Handle