Dispersion Curves and Elastic Constants of Graphite

Ahmadieh, Aziz A.; Rafizadeh, Hamid A.

doi:10.1103/physrevb.7.4527

Cited by 55 publications

(19 citation statements)

References 17 publications

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“…It is seen from Table I that the present theoretical results for graphene are quite close to the results of the recent nanoindentation measurement 22,39) and previous experiments on graphite. [40][41][42] Our theoretical in-plane shear elastic moduli C 12 of graphene obtained by both LDA and GGA calculations are consistently higher than the experimental results of graphite, which means that graphene sheet is more resistant against in-plane shear deformation than graphite. Table I shows that the shear modulus 66 of 2D CN is higher than that of graphene; however, CN has a lower tensile resistance than graphene owing to the out-of-plane shift in its atomic configuration.…”

Section: Discussionmentioning

confidence: 53%

Studies of Physical and Chemical Properties of Two-Dimensional Hexagonal Crystals by First-Principles Calculation

Wang

2010

J. Phys. Soc. Jpn.

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In this study, we implement first-principles calculation to study the physical and chemical properties of two-dimensional (2D) hexagonal crystals. The ab initio results of the crystallographic, elastic, and electronic band-gap parameters of C, Si, Ge, BN, CN, SiN, and SiC monolayers are presented. Similarly to graphene, CN and BN are among compounds with the highest 2D elasticity. The in-plane elastic moduli of Si and Ge monolayers are relative small. C, Si, and Ge monolayers are semimetal. All the four binary 2D crystals are semiconductors with wide band gaps. Two typical 2D hexagonal lattice structures, i.e., sp 2 flat and sp 3 rumpled configurations, are classified. The orbital sp 2 -hybridization in graphene and 2D BN is verified by angular-momentum projected atomic density of state calculation. 2D SiC is basically in sp 2 -hybridization. The orbital hybridization of Si, Ge, CN, and SiN monolayers is of the sp 3type on the whole. In view of the structural and chemical features of these monolayers, different methods for the experimental preparation of 2D crystals are suggested.

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Section: Discussionmentioning

confidence: 53%

Studies of Physical and Chemical Properties of Two-Dimensional Hexagonal Crystals by First-Principles Calculation

Wang

2010

J. Phys. Soc. Jpn.

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“…As expected, our computed values of "a" for silicene are larger than those of graphene because of larger ionic radius of Si compared to that of C. Also, because of the well-known over binding of the LDA, the GGA-PBE result is larger than the one for LDA. Further, for a graphite monolayer 2.456 [23] * The value of "a" corresponding to c= is obtained by linear fit of the dataset (a, 1/c) are shown in the inset of Fig.1 for hex-C and Fig.2 for hex-Si. This value of "a" represents the lower bound of "a" for the corresponding 2D hexagonal structure.…”

Section: Resultsmentioning

confidence: 99%

Structural and Electronic Properties of Graphene and Silicene: An FP-(L)APW+lo Study

Behera¹,

Mukhopadhyay²

2010

AIP Conference Proceedings

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We report here the structural and electronic properties of graphene and silicene (the silicon analogue of graphene) investigated using first-principles calculations of their ground state energies employing full-potential (linearized) augmented plane wave plus local orbital (FP-(L)APW+lo) method. On structure optimization, we found that the graphene-like honeycombstructure of Si is buckled (buckling parameter Δ ≃ 0.44 Å) in contrast with graphene whose structure is planar (Δ = 0.0 Å). In spite of the buckled-structure, silicene has an electronic structure similar to that of graphene. The results are in agreement with previous reports based on other methods. We have also calculated the lower bounds of the lattice constant "a" of these 2D systems, within the present method of study which are our new results.

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“…The calculated c 33 elastic constant value of 49 GPa for graphite also reproduces reasonably well the known experimental value of 36 GPa. 33 Comparing to the van der Waals density functional calculations, 34 which give 3.76Å for the interplane distance and 13 GPa for c 33 elastic constant, empirical model used in this study seems to give better agreement with experimental values for both lattice and elastic constants. …”

Section: Computational Detailsmentioning

confidence: 53%

“…Calculated values for graphite and diamond are in excellent agreement with experimental results. 33,38 The results of the electronic structure calculations for all the found polymer structures are summarized in Table I and figures in Ref. 3, where the density of states and band structure plots are presented.…”

Section: B Elastic and Electronic Propertiesmentioning

confidence: 99%

Nanoporous carbon structures based on C20

2011

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In this paper, we present computational results for C 20 based solids. We propose structures that are shown to be energetically more favorable and stable than previously suggested structures. The so-called quasigraphite phase and base-centered-monoclinic type structures are found to be the energetically most favorable. The moleculardynamics stability of suggested structures was studied via constant-temperature and constant-pressure techniques and by examining phonon dispersion curves. All the predicted structures demonstrate high stability with respect to temperature and external load. By changing the geometry, the electronic properties can be varied from metallic to insulating.

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Dispersion Curves and Elastic Constants of Graphite

Cited by 55 publications

References 17 publications

Studies of Physical and Chemical Properties of Two-Dimensional Hexagonal Crystals by First-Principles Calculation

Studies of Physical and Chemical Properties of Two-Dimensional Hexagonal Crystals by First-Principles Calculation

Structural and Electronic Properties of Graphene and Silicene: An FP-(L)APW+lo Study

Nanoporous carbon structures based on C20

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