Ab Initio Study of Structural, Electronic, and Elastic Properties of Graphene

Since its discovery in 2004, graphene has attracted the intention of several researchers in the world because of its fascinating electronic and mechanical properties. Various theoretical and experimental works have been devoted to this material. In this paper, we used a full-potential linearized aug...

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Bibliographic Details
Published in:Physics of the solid state 2020-12, Vol.62 (12), p.2467-2473
Main Authors: Guemou, M., Khelil, M., Moussa, R., Abdiche, A.
Format: Article
Language:English
Subjects:
Accuracy
Analysis
Elastic properties
Graphene
Graphenes
Graphite
Mechanical properties
Modulus of elasticity
Physics
Physics and Astronomy
Poisson's ratio
Solid State Physics
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Summary:Since its discovery in 2004, graphene has attracted the intention of several researchers in the world because of its fascinating electronic and mechanical properties. Various theoretical and experimental works have been devoted to this material. In this paper, we used a full-potential linearized augmented plane-wave (FP-LAPW) method to investigate the structural, electronic, and mechanical properties of graphene in hexagonal structure within local density and generalized gradient approximations (LDA and GGA). Our results are found in good agreement with other theoretical and experimental contributions. Using a modified Becke–Johnsone GGA approximation, we have also confirmed that graphene is a zero-gap semiconductor with the presence of a Dirac cone. In our contribution, we have also calculated the elastic constants, the Young’s modulus and Poisson’s ratio of graphene that are found in good agreement with the results published in the literature.
ISSN:1063-7834
1090-6460
DOI:10.1134/S1063783420120112