Related papers: R-matrix theory for nanoscale phonon thermal trans…
We examine the validity of the widely used T-matrix approximation for treating phonon-disorder scattering by implementing an unfolding algorithm that allows simulation of disorder up to tens of millions of atoms. The T-matrix approximation…
There is still a gap in understanding phonons scattering by geometrical defects at the nanoscale, and it remains a significant challenge for heat transfer management in nanoscale devices and systems. In this study, we aim to explore the…
The control of phonon scattering by interfaces is critical to the manipulation of heat conduction in composite materials and semiconducting nanostructures. However, one of the factors limiting our understanding of elastic phonon scattering…
Structuring materials is one mechanism to influence the thermal conductivity and thus thermoelectric efficiency. In order to investigate the scattering of phonons in multilayer structures we developed a beam matching technique, which is…
We develop a computational framework, based on the Boltzmann transport equation, with the ability to compute the thermal transport in nanostructured materials of any geometry using as the only input the bulk thermal conductivity…
The different facets of the $R$-matrix method are presented pedagogically in a general framework. Two variants have been developed over the years: $(i)$ The "calculable" $R$-matrix method is a calculational tool to derive scattering…
Because of high surface-to-volume ratio, the most prominent size effect limiting thermal transport originates from phonon-surface scattering in nanostructures. Herein we propose the mechanism of phonon scattering by the bond strength…
The R-matrix method is a fully-quantum time-independent scattering method, used to simulate nuclear, electron-atom, electron-ion, electron-molecule scattering and more. Here, a novel R-matrix method, RmatReact, is presented as applied to…
Understanding the electronic and phononic transport properties of junctions consisting of a scattering region such as a nanoscale matters or molecules connected to two or more electrodes is the central basis for future nano and molecular…
Understanding phonon scattering by topological defects in graphene is of particular interest for thermal management in graphene-based devices. We present a study that quantifies the roles of the different mechanisms governing defect phonon…
We investigate the scattering phenomena in two dimensions produced by a general finite-range nonseparable potential. This situation can appear either in a Cartesian geometry or in a heterostructure with cylindrical symmetry. Increasing the…
There is great interest in the development of novel nanomachines that use charge, spin, or energy transport, to enable new sensors with unprecedented measurement capabilities. Electrical and thermal transport in these mesoscopic systems…
The thermal conductance by phonons of a quasi-one-dimensional solid with isotope or defect scattering is studied using the Landauer formalism for thermal transport. The conductance shows a crossover from localized to Ohmic behavior, just as…
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…
A new method is proposed for fitting non-relativistic binary-scattering data and for extracting the parameters of possible quantum resonances in the compound system that is formed during the collision. The method combines the well-known…
The Tamura model is a particular type of 1$^{\text{st}}$ Born approximation of the phonon-isotope scattering problem. The expression for the mode-resolved phonon-isotope scattering rates in this model, derived in 1983, is still widely used…
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 show that transport in low-dimensional carbon structures with finite concentrations of scatterers can be modeled by utilising scaling theory and effective cross sections. Our reults are based on large scale numerical simulations of…
In spite of their importance for understanding phonon transport phenomena in thin films and polycrystalline solids, the effects of boundary roughness scattering on phonon specularity and coherence are poorly understood because there is no…
Despite the ubiquity of applications of heat transport across nanoscale interfaces, including integrated circuits, thermoelectrics, and nanotheranostics, an accurate description of phonon transport in these systems remains elusive. Here we…