Related papers: Lattice Thermal Conductivity from First Principles…
Accurate evaluation of the thermal conductivity of a material can be a challenging task from both experimental and theoretical points of view. In particular for the nanostructured materials, the experimental measurement of thermal…
Prediction of lattice thermal conductivity is important to many applications and technologies, especially for high-throughput materials screening. However, the state-of-the-art method based on three-phonon scattering process is bound with…
High entropy carbides ceramics with randomly-distributed multiple principal cations have shown high temperature stability, low thermal conductivity, and possible radiation tolerance. While chemical disorder has been shown to suppress…
The Wiedemann-Franz (WF) law, relating the electronic thermal conductivity ($\kappa_{\rm e}$) to the electrical conductivity, is vital in numerous applications such as in the design of thermoelectric materials and in the experimental…
Accurate prediction of rock thermal conductivity under in-situ conditions is essential for characterizing subsurface heat flow. This study presents a numerical framework based on the Lattice Element Method (LEM) for simulating the effective…
We calculate thermal transport in the Falicov-Kimball model on an infinite-coordination-number Bethe lattice. We perform numerical calculations of the thermoelectric characteristics and concentrate on finding materials parameters for which…
Thermal conductivity $\kappa$ of both suspended and supported graphene has been studied by using molecular dynamics simulations. Obvious length dependence is observed in $\kappa$ of suspended single-layer graphene (SLG), while $\kappa$ of…
In the organic superconducting \kappa-(BEDT-TTF) compounds, various transport phenomena exhibit striking non-Fermi liquid behaviors, which should be the important clues to understanding the electronic state of this system. Especially, the…
We study the lattice thermal conductivity of two-dimensional (2D) pentagonal systems, such as penta-silicene and penta-germanene. Penta-silicene has been recently reported, while the stable penta-germanene, belonging to the same group IV…
Ternary pnictides semiconductors with II-IV-V2 stoichiometry hold potential as cost effective thermoelectric materials with suitable electronic transport properties, but their lattice thermal conductivities ($\kappa$) are typically too…
Machine learned potentials (MLPs) have been widely employed in molecular dynamics (MD) simulations to study thermal transport. However, literature results indicate that MLPs generally underestimate the lattice thermal conductivity (LTC) of…
In silicon, lattice thermal conductivity plays an important role in a wide range of applications such as thermoelectric and microelectronic devices. Grain boundaries (GBs) in polycrystalline silicon can significantly reduce lattice thermal…
Group-VI transition metal dichalcogenides (TMDs), MoS$_2$ and MoSe$_2$, have emerged as prototypical low-dimensional systems with distinctive phononic and electronic properties, making them attractive for applications in nanoelectronics,…
Thermal transport properties of the FPU $\beta$ model with a quadratic pinning term are investigated for various couplings and temperatures. In particular, the size dependence of the thermal conductivity, $\kappa\propto L^\alpha$, is…
The standard theoretical understanding of the lattice thermal conductivity, $\kappa_{\ell}$, of semiconductor alloys assumes that mass disorder is the most important source of phonon scattering. In contrast, we show that the hitherto…
We conduct comprehensive investigations of both thermal and electrical transport properties of SnSe and SnS using first-principles calculations combined with the Boltzmann transport theory. Due to the distinct layered lattice structure,…
The fascinating electronic properties of the family of layered organic molecular crystals kappa-(BEDT-TTF)2X where X is an anion (e.g., X=I3, Cu[N(CN)2]Br, Cu(SCN)2) are reviewed. These materials are particularly interesting because of…
The lattice thermal conductivity of thermoelectric material CuInTe2 is predicted using classical molecular dynamics simulations, where a simple but effective Morse-type interatomic potential is constructed by fitting first-principles total…
Lattice thermal conductivities (LTCs) of \alpha-, \beta-, and \gamma-Si$_3$N$_4$ single crystals are investigated from ab initio anharmonic lattice dynamics, within the single-mode relaxation-time approximation of the linearized phonon…
The magnon thermal conductivity $\kappa_{\mathrm{mag}}$ of the spin ladders in $\rm Sr_{14}Cu_{24-x}Zn_xO_{41}$ has been investigated at low doping levels $x=0$, 0.125, 0.25, 0.5 and 0.75. The Zn-impurities generate nonmagnetic defects…