Related papers: Atomistic Simulation of Phonon and Magnon Thermal …
Non-equilibrium transport and phonon branch-resolved size effects in single-layer graphene materials are studied under a multi-temperature kinetic model, which is developed for capturing the branch-dependent electron-phonon coupling.…
In recent years, the fundamental physics of spin-thermal (i.e., magnon-phonon) interaction has attracted significant experimental and theoretical interests given its potential paradigm-shifting impacts in areas like spin-thermoelectrics,…
Nonequilibrium multi-carrier thermal transport is essential for both scientific research and technological applications in electronic, spintronic, and energy conversion devices. This article reviews the fundamentals of phonon, electron,…
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…
Thermal conductivity, a fundamental parameter characterizing thermal transport in solids, is typically determined by electron and phonon transport. Although other transport properties including electrical conductivity and thermoelectric…
The understanding and modeling of the heat transport across nanometer and sub-nanometer gaps where the distinction between thermal radiation and conduction become blurred remains an open question. In this work, we present a…
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…
An easy-plane ferromagnetic insulator in a uniform external magnetic field and in contact with a phonon bath and a normal metal bath is studied theoretically in the presence of dc spin current injection via the spin Hall effect in the…
MgAgSb, a promising thermoelectric material, undergoes reversible phase transitions that drastically alter its thermal transport behavior. Using first-principles calculations, we systematically investigate the lattice thermal conductivity…
Quantum phonon transport through benzene and alkane chains amide-linked with single wall carbon nanotubes (SWCNTs) is studied within the level of density functional theory. The force constant matrices are obtained from standard quantum…
Equilibrium molecular dynamics (EMD) simulations through Green-Kubo formula (GKF) have been widely used in the study of thermal conductivity of various materials. However, there exist controversial simulation results which have huge…
Recently, a new 2D carbon allotrope called Irida-Graphene (Irida-G) was proposed. Irida-G consists of a flat sheet topologically arranged into 3-6-8 carbon rings exhibiting metallic and non-magnetic properties. In this study, we…
We study the magnetic and lattice contributions to the thermal conductivity of electrically insulating strongly spin-orbit coupled magnetically ordered phases on a two-dimensional honeycomb lattice using the Kitaev-Heisenberg model.…
Nanoconfinement induces many intriguing non-Fourier heat conduction phenomena that have been extensively studied in recent years, such as the nonlinear temperature profile inside the devices, the temperature jumps near the contacts, and the…
Using harmonic and anharmonic force constants extracted from density-functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First,…
Employing the nonequilibrium Green's function method, we develop a fully quantum mechanical model to study the coupled electron-phonon transport in one-dimensional atomic junctions in the presence of a weak electron-phonon interaction. This…
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…
We perform molecular dynamics (MD) simulations with phonon spectral analysis aiming at understanding the two dimensional (2D) thermal transport in suspended and supported graphene. Within the framework of equilibrium MD simulations, we…
The temperature-dependent phonons are a generalization of interatomic force constants varying in T, which as found widespread use in computing the thermal transport of materials. A formal justification for using this combination to access…
Grain boundaries (GBs) strongly influence thermal transport in crystalline solids by disrupting lattice periodicity and scattering phonons. Due to the atomic-level disorder and structural complexity, a fundamental understanding of how…