Related papers: Primitive to conventional geometry projection for …
Predictive modeling of the phonon/thermal transport properties of materials is vital to rational design for a diverse spectrum of engineering applications. Classical Molecular Dynamics (MD) simulations serve as a tool to simulate the time…
The single graphene layer is a novel material consisting of a flat monolayer of carbon atoms packed in a two-dimensional honeycomb-lattice, in which the electron dynamics is governed by the Dirac equation. A pseudo-spin phase-space approach…
The impact of dispersion relations, anisotropy, and Brillouin zone structure on intrinsic phonon scattering rates has been assessed within the harmonic approximation-perturbation theory approach for lattice dynamics. Anisotropic nonlinear…
The occurrence of thermal transport phenomena is widespread, exerting a pivotal influence on the functionality of diverse electronic and thermo-electric energy-conversion devices. The traditional first-principles theory governing the…
I present the mathematical structure of classical phonon theory in a general form, which emphasizes the wave natures of phonons, and which can serve as a robust foundation for further development of the theory of strongly interacting…
This work demonstrates a first-principles-based approach to obtaining finite temperature thermal and electronic transport properties which can be employed to model and understand mesoscale structural evolution during electronic, magnetic,…
Electric fields commonly exist in semiconductor structures of electronics, bringing to bear on phonon thermal transport. Also, it is a popular method to tune thermal transport in solids. In this work, phonon and thermal transport properties…
Phonon transport across a vacuum gap separating intrinsic silicon crystals is predicted via the atomistic Green's function method combined with first-principles calculations of all interatomic force constants. The overlap of electron wave…
The current carried by a material subject to an electric field is microscopically inhomogeneous and can be modelled using scattering theory, in which electrons undergo collisions with the microscopic objects they encounter. We herein…
First-principles calculations are employed to investigate the phonon transport of BiCuOSe. Our calculations reproduce the lattice thermal conductivity of BiCuOSe. The calculated gruneisen parameter is 2.4~2.6 at room temperature, a fairly…
Thermal transport by phonons in films with thicknesses of less than 10 nm is investigated in a soft system (Lennard-Jones argon) and a stiff system (Tersoff silicon) using two-dimensional lattice dynamics calculations and the Boltzmann…
Phonon size effects induce ballistic transport in nanomaterials, challenging Fourier's law. Nondiffusive heat transport is captured by the Peierls-Boltzmann transport equation (BTE), commonly solved under the relaxation time approximation…
The traditional picture of heat transfer in solids by atomic vibrations, also known as phonons, involves phonons scattering with each other like gas particles and is commonly referred to as the phonon gas model (PGM). This physical picture…
Parameter-free calculations of lattice dynamics from first principles have achieved significant progress in the past decades, with a wealth of applications in thermodynamics, phase transitions, and transport properties of materials. Current…
Indium iodides, which adopt layered or molecular-crystal-like arrangements depending on composition, are expected to exhibit low lattice thermal conductivity because of their heavy constituent atoms and weak In-I bonding. In this work, we…
Vibronic interactions between nuclear motion and electronic states are critical for the accurate modeling of photochemistry. However, accurate simulations of fully quantum non-adiabatic dynamics are often prohibitively expensive for…
The interaction between electrons and lattice vibrations determines key physical properties of materials, including their electrical and heat transport, excited electron dynamics, phase transitions, and superconductivity. We present a new…
In this work, a lattice Boltzmann scheme is developed for numerical solution of the phonon Boltzmann equation under Callaway's dual relaxation model in the hydrodynamic limit. Through a Chapman-Enskog expansion to the lattice Boltzmann…
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…
Recently, an anisotropic Debye model [Dames et al., Physical Review B 87, 12 (2013)] was proposed for calculations of the interfacial thermal conductance and the minimum thermal conductivity of graphite-like layered materials. Despite…