Related papers: Lattice Thermal Conductivity from First Principles…
One of the most accurate approaches for calculating lattice thermal conductivity, $\kappa_l$, is solving the Boltzmann transport equation starting from third-order anharmonic force constants. In addition to the underlying approximations of…
We have explored how the electrical ($\sigma_{\rm el}$) and thermal ($\kappa$) conductivities in a thermal QCD medium get affected in weak-momentum anisotropies arising either due to a strong magnetic field or due to asymptotic expansion.…
Using calculations from first principles we have investigated the lattice thermal conductivity of ideal mono- and bi-layer graphene sheets. Our results demonstrate that the intrinsic thermal conductivity of both mono- and bi-layer graphene…
We report computational uncertainties in Boltzmann Transport Equation (BTE)-based lattice thermal conductivity prediction of 50 diverse semiconductors from the use of different BTE solvers (ShengBTE, Phono3Py, and in-house code) and…
The structural and thermal properties of bulk Td-WTe2 have been studied by using first-principles calculations. We find that the lattice thermal conductivity of WTe2 is anisotropic, with the highest value along a-axis and lowest one along…
The lattice thermal conductivity ($\kappa$) of two ceramic materials, cerium dioxide (CeO$_2$) and magnesium oxide (MgO), is computed up to 1500 K using first principles and the phonon Boltzmann Transport Equation (PBTE) and compared to…
Based on numerical simulations, a study of the high temperature, finite frequency, thermal conductivity $\kappa(\omega)$ of spin-1/2 ladders is presented. The exact diagonalization and a novel Lanczos technique are employed.The conductivity…
We propose a size-consistent Gr\"uneisen-quasiharmonic approach (GQA) to calculate the lattice thermal conductivity $\kappa_l$ where the Gr\"uneisen parameters that measure the degree of phonon anharmonicity are calculated directly using…
Excitations and scatterings among the quantized lattice vibrations, i.e., phonons, govern the lattice thermal conductivity ($\kappa_l$) in crystalline solids. Therefore, effective modulation of $\kappa_l$ can be achieved through selective…
Accurately predicting lattice thermal conductivity (kL) from first principles remains a challenge in identifying materials with extreme thermal behavior. While modern lattice dynamics methods enable routine predictions of kL within the…
A fundamental understanding of phonon transport in stanene is crucial to predict the thermal performance in potential stanene-based devices. By combining first-principle calculation and phonon Boltzmann transport equation, we obtain the…
The thermal conductivity of a $d=1$ lattice of ferromagnetically coupled planar rotators is studied through molecular dynamics. Two different types of anisotropies (local and in the coupling) are assumed in the inertial XY model. In the…
Lattice thermal conductivity of Cu$_2$O was studied using ab initio density functional methods. The performance of generalized gradient approximation, GGA-PBE, and PBE0 exchange-correlation functionals was compared for various electronic…
We investigated the accelerated prediction of the thermal conductivity of materials through end- to-end structure-based approaches employing machine learning methods. Due to the non-availability of high-quality thermal conductivity data, we…
Hydrodynamic heat flow, where out-of-equilibrium phonons collectively drift in response to an applied temperature differential, has attracted renewed interest following its experimental observation in graphite at temperatures as high as 300…
As the energy problem becomes more prominent, researches on thermoelectric (TE) materials have deepened over the past few decades. Low thermal conductivity enables thermoelectric materials better thermal conversion performance. In this…
Motivated by recent investigations of transport properties of strongly correlated 1d models and thermal conductivity measurements of quasi 1d magnetic systems we present results for the integrable spin-1/2 $XXZ$ chain. The thermal…
The first study of thermal conductivity, $\kappa$, in a quasi-two-dimensional organic superconductor of the $\kappa$-(BEDT-TTF)$_2$X family reveals features analogous to those already observed in the cuprates. The onset of superconductivity…
The ab-plane thermal conductivity $\kappa$ of single-crystalline hexagonal MgB_2 has been measured as a function of magnetic field H with orientations both parallel and perpendicular to the c-axis and at temperatures between 0.5 and 300 K.…
Machine-learned potentials (MLPs) have been extensively used to obtain the lattice thermal conductivity via atomistic simulations. However, the impact of force errors in various MLPs on thermal transport has not been widely recognized and…