Related papers: Machine-learning potential for phonon transport in…
The investigation of thermal properties of recently emerged two-dimensional (2D) materials is a necessary step towards fulfilling their potential applications in nano-electronics devices. In this study, the thermal conductivity of novel…
In this work, a Landauer approach enabled by the Frequency Domain Perfectly Matched Layer Method (FDPML) is used to study phonon transport in a series of large 2D domains with randomly embedded nanoparticles over a wide range of…
We adapt existing phonon heat transport methods to compute the phononic thermal conductance of metallic atomic contacts during a stretching process. Nonequilibrium molecular dynamics (NEMD) simulations are used to generate atomic…
Anomalous transport of topological semimetals has generated significant interest for applications in optoelectronics, nanoscale devices, and interconnects. Understanding the origin of novel transport is crucial to engineering the desired…
Nanoporous materials are a promising platform for thermoelectrics in that they offer high thermal conductivity tunability while preserving good electrical properties, a crucial requirement for high- effciency thermal energy conversion.…
We perform an ab initio computational investigation of the electronic and thermoelectric transport properties of one of the best performance half-Heusler (HH) alloys, NbFeSb. We use Boltzmann Transport equation while taking into account the…
We have adapted R-matrix theory to calculate phonon scattering across systems of molecular to mesoscopic scale. The key novelty of this work is that the only required information about the scattering region are its normal modes, which are…
Understanding the anharmonic phonon properties of crystal compounds -- such as phonon lifetimes and thermal conductivities -- is essential for investigating and optimizing their thermal transport behaviors. These properties also impact…
In order to justify applicability of the standard approach of perturbation theory for the description of transport phenomena in wide-band polar semiconductors with strong electron-phonon interactions, we have compared dependences of energy…
The predictive accuracy of density functional theory (DFT) for alloy formation enthalpies is often limited by intrinsic energy resolution errors, particularly in ternary phase stability calculations. In this work, we present a machine…
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…
Weyl semimetals are 3D phases of matter with topologically protected states that have remarkable macroscopic transport behaviors. As phonon dynamics and electron-phonon scattering play a critical role in the electrical and thermal…
Germanium manganese compounds exhibit a variety of stable and metastable phases with different stoichiometry. These materials entail interesting electronic, magnetic and thermal properties both in their bulk form and as heterostructures.…
Nanostructured semiconducting materials are promising candidates for thermoelectrics due to their potential to suppress phonon transport while preserving electrical properties. Modeling phonon-boundary scattering in complex geometries is…
We consider a short-range deformation potential scattering model of electron-acoustic phonon interaction to calculate the resistivity of an ideal metal as a function of temperature (T) and electron density (n). We consider both 3D metals…
We examine an effect of acoustic phonon scattering on an electric conductivity of single-component molecular conductor [Pd(dddt)$_2$] (dddt = 5,6-dihydro-1,4-dithiin-2,3-dithiolate) with a half-filled band by applying the previous…
A few-layer black phosphorene has recently gained significant interest in the scientific community. In this paper, we consider several polymorphs of phosphorene nanoribbons (PNRs) and employ deformation potential theory within the effective…
In machine-learning-assisted high-throughput defect studies, a defect-aware latent representation of the supercell structure is crucial to the accurate prediction of defect properties. The performance of current graph neural network (GNN)…
First-principles calculations of thermal transport in homogeneous materials have reached remarkable predicting power. Modeling deterministically phonon transport in nanostructures, however, poses novel challenges; notably, it entails…
Phonons, as quantized vibrational modes in crystalline materials, play a crucial role in determining a wide range of physical properties, such as thermal and electrical conductivity, making their study a cornerstone in materials science. In…