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Previous studies have predicted the failure of Fourier's law of thermal conduction due to the existence of wave like propagation of heat with finite propagation speed. This non-Fourier thermal transport phenomenon can appear in both the…
We show that by integrating out the electric field and incorporating proper boundary conditions, a semiclassical Boltzmann equation can describe electron transport properties, continuously from the diffusive to ballistic regimes. General…
Recently, three-component new fermions in topological semimetal MoP are experimentally observed, which may have potential applications like topological qubits, low-power electronics and spintronics. These are closely related to thermal…
Heat transport in nanoscale systems is both hard to measure microscopically, and hard to interpret. Ballistic and diffusive heat flow coexist, adding confusion. This paper looks at a very simple case: a nanoscale crystal repeated…
In this paper the Boltzmann equation describing the carrier transport in a semiconductor is considered. A modified Chapman-Enskog method is used, in order to find approximate solutions in the weakly non-homogeneous case. These solutions…
We develop an accurate interlayer pairwise potential derived from the \textit{ab-initio} calculations and investigate the thermal transport of silicene bilayers within the framework of equilibrium molecular dynamics simulations. The…
Exotic nondiffusive heat transfer regimes such as the second sound, where heat propagates as a damped wave at speeds comparable to those of mechanical disturbances, often occur at cryogenic temperatures (T) and nanosecond timescales in…
The first order standard perturbation theory combined with ab initio projector augmented wave operator challenges the realization of the standard Sternheimer equation with linear computational efficiency. This efficiency motivates us to…
We introduce a methodology for density-based topology optimization of non-Fourier thermal transport in nanostructures, based upon adjoint-based sensitivity analysis of the phonon Boltzmann transport equation (BTE) and a novel material…
Numerical prediction of multiscale heat transfer is a challenging problem due to the wide range of time and length scales involved. In this work a discrete unified gas kinetic scheme (DUGKS) is developed for heat transfer in materials with…
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…
Thermal transport in nanoscale interconnects is dominated by intricate electron-phonon interactions and microstructural influences. As copper faces limitations at the nanoscale, tungsten and ruthenium have emerged as promising alternatives…
Controlling heat flow at the nanoscales is pivotal to several applications, including thermal energy harvesting and heat management. However, engineering nanostructures is challenging because phonon-boundary interaction, not contemplated by…
This report reviews recent progress in computing Kubo formulas for general interacting Hamiltonians. The aim is to calculate electric and thermal magneto-conductivities in strong scattering regimes where Boltzmann equation and Hall…
The lattice thermal conductivity of graphene is evaluated using a microscopic model that takes into account the lattice's discrete nature and the phonon dispersion relation within the Brillouin zone. The Boltzmann transport equation is…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…
Heat transport in spin-boson systems near the thermal equilibrium is systematically investigated. An asymptotically exact expression for the thermal conductance in a low-temperature regime wherein transport is described via a co-tunneling…
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,…
Skutterudites are crystals with a cage-like structure that can be augmented with filler atoms ("rattlers"), usually leading to a reduction in thermal conductivity that can be exploited for thermoelectric applications. Here, we leverage the…
The electronic and thermal transport properties have been systematically investigated in monolayer C$_4$N$_3$H with first-principles calculations. The intrinsic thermal conductivity of monolayer C$_4$N$_3$H was calculated coupling with…