Related papers: API Phonons: Python Interfaces for Phonon Transpor…
Recent results on theoretical studies of heat conduction in low-dimensional systems are presented. These studies are on simple, yet nontrivial, models. Most of these are classical systems, but some quantum-mechanical work is also reported.…
Simphony is an open-source software package designed for the topological analysis of lattice vibrations based on Wannier tight-binding models. Its primary function is to classify the topology of novel materials by computing bulk and slab…
Knowledge of lattice anharmonicity is essential to elucidate distinctive thermal properties in crystalline solids. Yet, accurate \textit{ab initio} investigations of lattice anharmonicity encounter difficulties owing to the cumbersome…
Understanding the mechanisms of thermal conduction in graphene is a long-lasting research topic, due to its high thermal conductivity. Peierls-Boltzmann transport equation (PBTE) based studies have revealed many unique phonon transport…
Phonons are the primary heat carriers in non-metallic solids. In compositionally heterogeneous materials, the thermal properties are believed to be mainly governed by the disrupted phonon transport due to mass disorder and strain…
In this study, we employ the atomistic wave-packet method to directly simulate coherent phonon transport and scattering dynamics in an aperiodic superlattice structure with aperiodically arranged interfaces. Our investigation reveals that…
Thermal conductivity of aligned polymer molecules can be exceptionally high along the alignment direction due to energy transport through strong covalent bonds. At the same time, it is highly sensitive to molecular conformation, varying by…
We present here a theoretical method to determine the phononic contribution to the thermal conductance of nanoscale systems in the phase-coherent regime. Our approach makes use of classical molecular dynamics (MD) simulations to calculate…
Kwant is a Python package for numerical quantum transport calculations. It aims to be an user-friendly, universal, and high-performance toolbox for the simulation of physical systems of any dimensionality and geometry that can be described…
Problems of heat transport are ubiquitous to various technologies such as power generation, cooling, electronics, and thermoelectrics. In this paper we advocate for the application of the quantum self-consistent reservoir method, which is…
EPW is an open-source software for $\textit{ab initio}$ calculations of electron-phonon interactions and related materials properties. The code combines density functional perturbation theory and maximally-localized Wannier functions to…
Owing to their long phonon mean free paths (MFPs) and high thermal conductivity, carbon nanotubes (CNTs) are ideal candidates for, e.g., removing heat from electronic devices. It is unknown, however, how the intrinsic phonon MFPs depend on…
In a network of interacting quantum systems achieving fast coherent energy transfer is a challenging task. While quantum systems are susceptible to a wide range of environmental factors, in many physical settings their interactions with…
Understanding heat transport in organic semiconductors is of fundamental and practical relevance. Therefore, we study the lattice thermal conductivities of a series of (oligo)acenes, where an increasing number of rings per molecule leads to…
Engineering phonon transport in physical systems is a subject of interest in the study of materials and plays a crucial role in controlling energy and heat transfer. Of particular interest are non-reciprocal phononic systems, which in…
Engineering of phonons, i.e., collective lattice vibrations in crystals, is essential for manipulating physical properties of materials such as thermal transport, electron-phonon interaction, confinement of lattice vibration, and optical…
We study hydrodynamic phonon heat transport in two-dimensional (2D) materials. Starting from the Peierls-Boltzmann equation within the Callaway model, we derive a 2D Guyer-Krumhansl-like equation describing non-local hydrodynamic phonon…
Interface impedes heat flow in heterostructures and the interfacial thermal resistance (ITR) has become a critical issue for thermal dissipation in electronic devices. To explore the mechanism leading to the ITR, in this work, the dynamic…
Phonon plays essential roles in dynamical behaviors and thermal properties, which are central topics in fundamental issues of materials science. The importance of first principles phonon calculations cannot be overly emphasized. Phonopy is…
The breakdown of the quasiparticle approximation (QPA) for phonons in strongly anharmonic materials necessitates advanced first-principles frameworks for accurate lattice dynamics and thermal transport predictions. We develop a…