相关论文: Anharmonic properties from a generalized third ord…
The out-of-plane fluctuations of carbon atoms in a graphene sheet have been studied by means of classical molecular dynamic simulations with an empirical force-field as a function of temperature. The Fourier analysis of the out-of-plane…
The anharmonicity of the acoustic phonon dispersion of graphene has been studied by the harmonic linear response (HLR) approach at finite temperature. This is a non-perturbative method based on the linear response of the system to applied…
Using the linearized Boltzmann transport equation and perturbation theory, we analyze the reduction in the intrinsic thermal conductivity of few-layer graphene sheets accounting for all possible three-phonon scattering events. Even with…
Anharmonic effects in an atomic monolayer thin crystal with honeycomb lattice structure are investigated by analytical and numerical lattice dynamical methods. Starting from a semi-empirical model for anharmonic couplings of third and…
The in-plane acoustic phonon scattering in graphene is solved by considering fully inelastic acoustic phonon scatterings in two-dimensional (2D) Dirac materials for large range of temperature ($T$) and chemical potential ($\mu$). Rigorous…
We determine from first-principles the finite-temperature properties--linewidths, line shifts, and lifetimes--of the key vibrational modes that dominate inelastic losses in graphitic materials. In graphite, the phonon linewidth of the…
Understanding the mechanisms of thermal conduction in graphene is a long-lasting research topic, due to its high thermal conductivity. Peierls-Boltzmann transport equation (PBTE) based studies have revealed many unique phonon transport…
We present a simple analytical approach to study anharmonic effects in single layer, bilayer, and multilayer graphene. The coupling between in plane and out of plane modes leads to negative Gr\"uneisen coefficients and negative thermal…
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…
The lattice thermal conductivity of graphene is evaluated using a microscopic model that takes into account the lattice's discrete nature and the phonon dispersion relation within the Brillouin zone. The Boltzmann transport equation is…
Properties of phonons - quanta of the crystal lattice vibrations - in graphene have attracted strong attention of the physics and engineering communities. Acoustic phonons are the main heat carriers in graphene near room temperature while…
The acoustic, optic, and surface polar optic phonons are the three important intrinsic and extrinsic phononic modes that increasingly populate graphene on a substrate with rising temperatures; the coupling of which with photoexcited hot…
The low-temperature thermal conductivity in polycrystalline graphene is theoretically studied. The contributions from three branches of acoustic phonons are calculated by taking into account scattering on sample borders, point defects and…
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…
The Raman active G mode in graphene exhibits strong coupling to electrons, yet the comprehensive treatment of this interaction in the calculation of its temperature-dependent Raman spectrum remains incomplete. In this study, we calculate…
A discovery of the unusual thermal properties of graphene stimulated experimental, theoretical and computational research directed at understanding phonon transport and thermal conduction in two-dimensional material systems. We provide a…
Phonon-mediated thermal conductivity, which is of great technological relevance, fundamentally arises due to anharmonic scattering from interatomic potentials. Despite its prevalence, accurate first-principles calculations of thermal…
We investigate the anharmonic phonon scattering across a weakly interacting interface by developing a quantum mechanics-based theory. We find that the contribution from anharmonic three-phonon scatterings to interfacial thermal conductance…
We calculate the lattice dielectric function of strongly anharmonic rutile $\mathrm{TiO}_2$ from ab initio anharmonic lattice dynamics methods. Since an accurate calculation of the $\Gamma$ point phonons is essential for determining optical…
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.…