Related papers: Heat transport in silicon from first principles ca…
The occurrence of thermal transport phenomena is widespread, exerting a pivotal influence on the functionality of diverse electronic and thermo-electric energy-conversion devices. The traditional first-principles theory governing the…
Thermal transport in low-dimensional semiconductors is crucial for advancing thermal management in nanoelectronics, quantum devices, and thermoelectric devices. Recent molecular dynamics (MD) studies have identified a nonmonotonic…
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…
While there are several methods, e.g., anharmonic lattice dynamics and normal mode decomposition, to compute the modal lattice vibrational information in perfect crystals, the modal information of vibrations, e.g., vibrational relaxation…
The time-honored Allen-Feldman theory of heat transport in glasses is generally assumed to predict a finite value for the thermal conductivity, even if it neglects the anharmonic broadening of vibrational normal modes. We demonstrate that…
First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for…
Heat transport in glasses across a wide range of temperature is vital for applications in gate dielectrics and heat insulator. However, it remains poorly understood due to the challenges of modeling vibrational anharmonicity below glass…
The Green-Kubo theory of thermal transport has long be considered incompatible with modern simulation methods based on electronic-structure theory, because it is based on such concepts as energy density and current, which are ill-defined at…
Heat management is crucial in the design of nanoscale devices as the operating temperature determines their efficiency and lifetime. Past experimental and theoretical works exploring nanoscale heat transport in semiconductors addressed…
Thermal transport by phonons in films with thicknesses of less than 10 nm is investigated in a soft system (Lennard-Jones argon) and a stiff system (Tersoff silicon) using two-dimensional lattice dynamics calculations and the Boltzmann…
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…
Machine-learned interatomic potentials enable realistic finite temperature calculations of complex materials properties with first-principles accuracy. It is not yet clear, however, how accurately they describe anharmonic properties, which…
Cubic silicon carbide phonon thermal conductivity has been calculated using anharmonic phonon analysis. The atomic interaction model was built using displacement-force data obtained with the High Efficiency Configuration Space Sampling…
Thermal transport properties of amorphous carbon has attracted increasing attention due to its extreme thermal properties: It has been reported to have among the highest thermal conductivity for bulk amorphous solids up to $\sim$ 37…
The calculation of thermal conductivity in insulating solids at temperatures below the Debye temperature is problematic, due to the breakdown of classical and semi-classical approaches. In this work, we present a fully quantum methodology…
The parameter-free computation of charge transport properties of semiconductors is now routine owing to advances in the ab-initio description of the electron-phonon interaction. Many studies focus on the low-field regime in which the…
We thoroughly investigate the microscopic mechanisms of the thermal transport in orthorhombic \textit{o}-CsCu$_5$S$_3$ by integrating the first-principles-based self-consistent phonon calculations (SCP) with the linearized Wigner transport…
Silicon carbide (SiC) is a wide band gap semiconductor with a variety of industrial applications. Among its many useful properties is its high thermal conductivity, which makes it advantageous for thermal management applications. In this…
We propose an efficient scheme, which combines density functional theory (DFT) with deep potentials (DP), to systematically study the convergence issues of the computed electronic thermal conductivity of warm dense Al (2.7 g/cm$^3$,…
The closely related Green-Kubo and Helfand moment approaches are applied to obtain the thermal conductivity tensor of $\beta$-1,3,5,7-tetranitro-1,3,5,7-tetrazoctane ($\beta$-HMX) at $T=300$ K and $P=1$ atm from equilibrium molecular…