Phonon Dispersion in Graphite

Maultzsch, Janina; Reich, Stéphanie; Thomsen, C.; Requardt, H.; Ordejón, Pablo

doi:10.1103/physrevlett.92.075501

Cited by 503 publications

(483 citation statements)

References 26 publications

Supporting

Mentioning

411

Contrasting

Unclassified

Order By: Relevance

“…Our calculated phonon dispersion agrees with previous results [21][22][23][24][25], whereas the lattice thermal conductivity shows quantitative agreement with recent experimental data [26].…”

Section: Introductionsupporting

confidence: 91%

First-principles study of the electrical and lattice thermal transport in monolayer and bilayer graphene

D’Souza

Mukherjee

2017

Phys. Rev. B

View full text Add to dashboard Cite

We report the transport properties of monolayer and bilayer graphene from first principles calculations and Boltzmann transport theory (BTE). Our resistivity studies on monolayer graphene show Bloch-Grüneisen behavior in a certain range of chemical potentials. By substituting boron nitride in place of a carbon dimer of graphene, we predict a twofold increase in the Seebeck coefficient. A similar increase in the Seebeck coefficient for bilayer graphene under the influence of a small electric field ∼ 0.3 eV has been observed in our calculations. Graphene with impurities shows a systematic decrease of electrical conductivity and mobility. We have also calculated the lattice thermal conductivities of monolayer graphene and bilayer graphene using phonon BTE which show excellent agreement with experimental data available in the temperature range 300-700 K.

show abstract

Section: Introductionsupporting

confidence: 91%

First-principles study of the electrical and lattice thermal transport in monolayer and bilayer graphene

D’Souza

Mukherjee

2017

Phys. Rev. B

View full text Add to dashboard Cite

show abstract

“…Figure 1 shows the graphite phonon dispersion calculated with the optB88-vdW functional, starting from the optimized equilibrium structure, i.e., the optimized in-plane lattice constant a = 2.47Å and interlayer distance d = 3.36Å. The calculated phonon dispersions are in good agreement with experiments [63][64][65][66][67]. This is evident from Table II, which lists phonon frequencies at the high-symmetry points A, , M, and K, see also Ref.…”

Section: A Graphitesupporting

confidence: 64%

Li intercalation in graphite: A van der Waals density-functional study

2014

View full text Add to dashboard Cite

Modeling layered intercalation compounds from first principles poses a problem, as many of their properties are determined by a subtle balance between van der Waals interactions and chemical or Madelung terms, and a good description of van der Waals interactions is often lacking. Using van der Waals density functionals we study the structures, phonons and energetics of the archetype layered intercalation compound Li-graphite. Intercalation of Li in graphite leads to stable systems with calculated intercalation energies of −0.2 to −0.3 eV/Li atom, (referred to bulk graphite and Li metal). The fully loaded stage 1 and stage 2 compounds LiC 6 and Li 1/2 C 6 are stable, corresponding to two-dimensional √ 3× √ 3 lattices of Li atoms intercalated between two graphene planes. Stage N > 2 structures are unstable compared to dilute stage 2 compounds with the same concentration. At elevated temperatures dilute stage 2 compounds easily become disordered, but the structure of Li 3/16 C 6 is relatively stable, corresponding to a √ 7× √ 7 in-plane packing of Li atoms. First-principles calculations, along with a Bethe-Peierls model of finite temperature effects, allow for a microscopic description of the observed voltage profiles.

show abstract

“…Further technical details for the calculations of dispersion relations and three-phonon scattering rates can be found in [23,34]. Comparison of the calculated dispersion of graphene with experimental data [36,37] gives excellent agreements.…”

Section: Introductionmentioning

confidence: 76%

Thermal conductivity of graphene mediated by strain and size

Kuang

Lindsay

Shi

et al. 2016

International Journal of Heat and Mass Transfer

View full text Add to dashboard Cite

Based on first-principles calculations and full iterative solution of the linearized Boltzmann-Peierls transport equation for phonons within three-phonon scattering framework, we characterize the lattice thermal conductivities k of strained and unstrained graphene. We find k converges to 5450 W/m-K for infinite unstrained graphene, while k diverges for strained graphene with increasing system size at room

show abstract

Phonon Dispersion in Graphite

Cited by 503 publications

References 26 publications

First-principles study of the electrical and lattice thermal transport in monolayer and bilayer graphene

First-principles study of the electrical and lattice thermal transport in monolayer and bilayer graphene

Li intercalation in graphite: A van der Waals density-functional study

Thermal conductivity of graphene mediated by strain and size

Contact Info

Product

Resources

About