Related papers: The phonon dispersion of graphite revisited
Taking into account the constraints imposed by the lattice symmetry, the phonon dispersion is calculated for graphene with interactions between the first and second nearest neighbors in the framework of the Born-von Karman model. Analytical…
Taking into account the constraints imposed by the lattice symmetry, we calculate the phonon dispersion for graphene with interactions between the first, second, and third nearest neighbors in the framework of the Born--von Karman model.…
A simple model for flexural phonons in graphite (and graphene, corresponding to the limiting case of infinite distance between carbon planes) is proposed, in which the local dipolar moment is assumed to be proportional to the curvature of…
We present the full in-plane phonon dispersion of graphite obtained from inelastic x-ray scattering, including the optical and acoustic branches, as well as the mid-frequency range between the $K$ and $M$ points in the Brillouin zone, where…
The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…
Grimme's DFT-D dispersion contribution to interatomic forces constants, required for the computation of the phonon band structures in density-functional perturbation theory, has been derived analytically. The implementation has then been…
We present the interatomic force constants and phonon dispersions of graphite and graphene from the LCBOPII empirical bond order potential. We find a good agreement with experimental results, particularly in comparison to other bond order…
The lattice dynamics of AgPd, Ni55Pd45, Ni95Pt05, and Cu0.715Pd0.285 intermetallic have been investigated using the DFT calculation. The phonon dispersions and phonon densities of states along for two symmetry directions are calculated by…
We present a phenomenological force-constant model developed for the description of lattice dynamics of sp2 hybridized carbon networks. Within this model approach, we introduce a new set of parameters to calculate the phonon dispersion of…
Density functional perturbation theory is used to analyze electron-phonon interaction in bilayer graphene. The results show that phonon scattering in bilayer graphene bears more resemblance with bulk graphite than monolayer graphene. In…
We present an accurate interatomic potential for graphene, constructed using the Gaussian Approximation Potential (GAP) machine learning methodology. This GAP model obtains a faithful representation of a density functional theory (DFT)…
The two-dimensional mapping of the phonon dispersions around the $K$ point of graphite by inelastic x-ray scattering is provided. The present work resolves the longstanding issue related to the correct assignment of transverse and…
It is proved that the acoustic-type dispersion of bending mode in graphene is generated by the fluctuation interaction between in-plane and out-of-plane terms in the free energy arising with account of non-linear components in the graphene…
The phonon dispersions of monolayer and few-layer graphene (AB bilayer, ABA and ABC trilayers) are investigated using the density-functional perturbation theory (DFPT). Compared with the monolayer, the optical phonon $E_{2g}$ mode at…
Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of phonon dispersion relations or thermal properties, but for…
We present a first-principles study of the temperature- and density-dependent intrinsic electrical resistivity of graphene. We use density-functional theory and density-functional perturbation theory together with very accurate Wannier…
We have implemented a generic method, based on the 2n+1 theorem within density functional perturbation theory, to calculate the anharmonic scattering coefficients among three phonons with arbitrary wavevectors. The method is used to study…
We compute electron-phonon coupling (EPC) of selected phonon modes in graphene and graphite using various ab-initio methods. The inclusion of non-local exchange-correlation effects within the GW approach strongly renormalizes the square EPC…
The dispersion relation of surface plasmon polaritons in graphene that includes optical losses is often obtained for complex wave vectors while the frequencies are assumed to be real. This approach, however, is not suitable for describing…
Phonons are responsible for limiting both the electron mobility and the spin relaxation time in solids and provide a mechanism for thermal transport. In view of a possible transistor function as well as spintronics applications in graphene…