2020
DOI: 10.1103/physrevb.101.125421
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Unexpected softness of bilayer graphene and softening of A-A stacked graphene layers

Abstract: Density functional theory has been used to investigate the behavior of the π electrons in bilayer graphene and graphite under compression along the c axis. We have studied both conventional Bernal (A-B) and A-A stackings of the graphene layers. In bilayer graphene, only about 0.5% of the π-electron density is squeezed through the sp 2 network for a compression of 20%, regardless of the stacking order. However, this has a major effect, resulting in bilayer graphene being about six times softer than graphite alo… Show more

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Cited by 10 publications
(8 citation statements)
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References 32 publications
(44 reference statements)
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“…The unique atomic registry also results in an unexpected softness in the structure when subjected to compressive stress. [ 215 ] Upon out‐of‐plane compression, the π‐electron orbitals get squeezed out of the interlayer and started to interact with the in‐plane sp 2 electron, resulting in the unexpected softness in the AB or BA domains.…”
Section: Strain Engineering Of 2d Materials and Heterostructuresmentioning
confidence: 99%
“…The unique atomic registry also results in an unexpected softness in the structure when subjected to compressive stress. [ 215 ] Upon out‐of‐plane compression, the π‐electron orbitals get squeezed out of the interlayer and started to interact with the in‐plane sp 2 electron, resulting in the unexpected softness in the AB or BA domains.…”
Section: Strain Engineering Of 2d Materials and Heterostructuresmentioning
confidence: 99%
“…The calculation setup was the same as in our previous work on graphite and bilayer graphene. [23] We modelled three layers of Bernal stacked graphene. We fixed the position of the bottom two layers and displaced the top layer towards the bottom two.…”
Section: B Dft Estimate Of Pressure Transmission In Dwcntsmentioning
confidence: 99%
“…This softness is attributed to the squeezing of π-orbitals through the graphene plane in a bilayer system, whereas such squeezing-through is prohibited in graphite (infinite number of layers) by symmetry. 35 In addition to the compliance of the Pauli exclusion for undeformed π-orbitals, the other contribution from the graphene to the total compliance is from the deformation of the π-orbitals of the graphene. This could be estimated by calculating the energy difference between relaxed and deformed π-electron distributions.…”
Section: Out-of-plane Stiffness Of Graphenementioning
confidence: 99%