Title
Anharmonic effects on thermodynamic properties of a graphene monolayer
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Paris ,
Subject
Physics
Source (journal)
Europhysics letters. - Paris
Volume/pages
107(2014) :5 , 6 p.
ISSN
0295-5075
0295-5075
Article Reference
56004
Carrier
E-only publicatie
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
We extend the unsymmetrized self-consistent-field method (USF) for anharmonic crystals to layered non-Bravais crystals to investigate structural, dynamical and thermodynamic properties of a free-standing graphene monolayer. In this theory, the main anharmonicity of the crystal lattice has been included and the quantum corrections are taken into account in an h-expansion for the one-particle density matrix. The obtained result for the thermal expansion coefficient (TEC) of graphene shows a strong temperature dependence and agrees with experimental results by Bao et al. (Nat. Nanotechnol., 4 (2009) 562). The obtained value of TEC at room temperature (300 K) is -6.4 x 10(- 6) K- 1 and it becomes positive for T > T-alpha = 358K. We find that quantum effects are significant for T < 1000 K. The interatomic distance, effective amplitudes of the graphene lattice vibrations, adiabatic and isothermal bulk moduli, isobaric and isochoric heat capacities are also calculated and their temperature dependences are determined. Copyright (C) EPLA, 2014
E-info
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