Related papers: Phonon Eigenspectrum-Based Formulation of the Atom…
At the nanoscale, thermal transport across the interface between two lattice insulators can be described by the transmission of bulk phonons and depends on the crystallographic structure of the interface and the bulk crystal lattice. In…
We present an approach to calculate ballistic phonon transport that combines the atomistic Green's function (AGF) method with ab initio results. For the inter atomic potential we use the harmonic approach. The equilibrium positions of the…
Phonon transmission across interfaces of dissimilar materials has been studied intensively in the recent years by using atomistic simulation tools owing to its importance in determining the effective thermal conductivity of nanostructured…
The understanding and modeling of inelastic scattering of thermal phonons at a solid/solid interface remain an open question. We present a fully quantum theoretical scheme to quantify the effect of anharmonic phonon-phonon scattering at an…
In this work, we use a combination of first-principles calculations under the density functional theory framework and heat transport simulations using the atomistic Green's function (AGF) method to quantitatively predict the contribution of…
Phonon-phonon interaction is systematically studied by nonequilibrium Green's function (NEGF) formulism in momentum space at finite temperatures. Within the quasi-particle approximation, phonon frequency shift and lifetime are obtained from…
In this paper, we present a powerful method (Atomistic Green's Function, AGF) for calculating the effective Hamiltonian of acoustic and elastic wave-scatterers. The ability to calculate the effective Hamiltonian allows for the study of…
The use of structurally complex lattice defects, such as functional groups, embedded nanoparticles, and nanopillars, to generate phonon scattering is a popular approach in phonon engineering for thermoelectric applications. However, the…
We present a procedure to determine transmission eigenchannels for coherent phonon transport in nanoscale devices using the framework of nonequilibrium Green's functions. We illustrate our procedure by analyzing a one-dimensional chain,…
The traditional atomistic Green's function (AGF) was formulated in the harmonic regime, preventing it from capturing the role of anharmonicity in interfacial thermal transport. Incorporating anharmonicity into AGF has long been desired but…
In this commentary, we clarify that the Landauer formula is not limited to the phonon gas model. It is fundamentally more general and applies to both particle- and wave-based descriptions of phonons, provided the transmission function is…
The coherent quantum effect becomes increasingly important in the heat dissipation bottleneck of semiconductor nanoelectronics with the characteristic size shrinking down to few nano-meters scale nowadays. However, the quantum mechanical…
An approach is presented for the atomistic study of phonon transport in real dielectric nanowires via Green functions. The formalism is applied to investigate the phonon flow through nanowires coated by an amorphous material. Examples for a…
With the rapidly increasing integration density and power density in nanoscale electronic devices, the thermal management concerning heat generation and energy harvesting becomes quite crucial. Since phonon is the major heat carrier in…
We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…
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…
This review deals with the nonequilibrium Green's function (NEGF) method applied to the problems of energy transport due to atomic vibrations (phonons), primarily for small junction systems. We present a pedagogical introduction to the…
Mode space approach has been used so far in NEGF to treat phonon scattering for computational efficiency. Here we perform a more rigorous quantum transport simulation in real space to consider interband scatterings as well. We show a…
We present a comprehensive study of the spectral and transport properties in the Anderson--Holstein model both in and out of equilibrium using the functional renormalization group (FRG). We show how the previously established machinery of…
The concept of transmission eigenchannels is described in a tight-binding nonequilibrium Green's function (NEGF) framework. A simple procedure for calculating the eigenchannels is derived using only the properties of the device subspace and…