Related papers: A Computational Method for Studying Vibrational Mo…
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…
Based on generalized quantum Langevin equations for the tight-binding wave function amplitudes and lattice displacements, electron and phonon quantum transport are obtained exactly using molecular dynamics (MD) in the ballistic regime. The…
Nonlinear energy exchange between vibrational modes underlies phenomena ranging from internal resonance to wave mixing, yet modal interactions are typically inferred from frequency-domain signatures rather than directly observed in space.…
The world communicates to our senses of vision, hearing and touch in the language of waves, as the light, sound, and even heat essentially consist of microscopic vibrations of different media. The wave nature of light and sound has been…
Heat transport in low-dimensional systems has attracted enormous attention from both theoretical and experimental aspects due to its significance to the perception of fundamental energy transport theory and its potential applications in the…
Numerically "exact" methods addressing the dynamics of coupled electron--phonon systems have been intensively developed. Nevertheless, the corresponding results for the electron mobility $\mu_\mathrm{dc}$ are scarce, even for the…
Using harmonic and anharmonic force constants extracted from density-functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First,…
Heat transport in bulk materials is well described using the Debye theory of 3D vibrational modes (phonons) and the acoustic match model. However, in cryogenic nanodevices, phonon wavelengths exceed device dimensions, leading to confinement…
This work presents recent the progress in the development of the Concurrent Atomistic-Continuum (CAC) method for coarse-grained space- and time-resolved atomistic simulations of phonon transport. Application examples, including heat pulses…
The development of a general theoretical framework for describing the behaviour of a crystal driven far from equilibrium has proved difficult1. Microfluidic crystals, formed by the introduction of droplets of immiscible fluid into a…
We theoretically study the electrical transport properties of a single level quantum dot connected to two normal conducting leads, which is coupled to the lattice vibrations. We determine the current through the quantum dot in two different…
Transport of charge carriers in mechanically soft semiconductors is mainly limited by their interaction with slow intermolecular phonons. Carrier motion exhibits a crossover from superdiffusive to subdiffusive, producing a distinct…
Molecular vibrations play a critical role in the charge transport properties of weakly van der Waals bonded organic semiconductors. To understand which specific phonon modes contribute most strongly to the electron-phonon coupling and…
The efficiency of phonon-mediated heat transport is limited by the intrinsic atomistic properties of materials, seemingly providing an upper limit to heat transfer in materials and across their interfaces. The typical speeds of conductive…
The temperature-dependent phonons are a generalization of interatomic force constants varying in T, which as found widespread use in computing the thermal transport of materials. A formal justification for using this combination to access…
Modeling the heat capacity of liquids present fundamental difficulties due to the strong intermolecular particle interactions and large diffusive-like displacements. Based on the experimental evidence that the microscopic dynamics of…
We propose a simple phenomenological model describing vibrational dynamics in a class of materials (like clathrates), which are crystalline compounds with closed cavities in their structures. In the spirit of a minimalist approach, our…
We study a model of networked atoms or molecules oscillating around their equilibrium positions. The model assumes the harmonic approximation of the interactions. We provide bounds for the total number of phonons, and for the specific heat,…
We have performed a comprehensive computational study of the vibrational properties and electron-phonon couplings in the three known polymorphs of pentacene. Vibrational patterns and electron-phonon interactions were calculated at several…
One-dimensional particle chains are fundamental models to explain anomalous thermal conduction in low-dimensional solids like nanotubes and nanowires. In these systems the thermal energy is carried by phonons, i.e. propagating lattice…