Related papers: Predicting Coupled Electron and Phonon Transport U…
We study coherent transport through a double quantum dot. Its two electronic leads induce electronic matter and energy transport and a phonon reservoir contributes further energy exchanges. By treating the system-lead couplings…
Electronic transport properties for single-molecule junctions have been widely measured by several techniques, including mechanically controllable break junctions, electromigration break junctions or by means of scanning tunneling…
We report first-principles calculations of electron-phonon coupling in bilayer graphene and the corresponding contribution to carrier scattering. At the phonon $\Gamma$ point, electrons with energies less than 200 meV are scattered…
We present a study of electrical and thermal transport in Weyl semimetal WTe$_2$ down to 0.3 K. The Wiedemann-Franz law holds below 2 K and a downward deviation starts above. The deviation is more pronounced in cleaner samples, as expected…
We study the thermoelectric effect of two-dimensional metals on a square lattice within semiclassical Boltzmann transport theory with particular focus on electron-electron scattering. We compute the electrical conductivity and the Seebeck…
The large variety of complex electronic structure materials and their alloys, offer highly promising directions for improvements in thermoelectric (TE) power factors (PF). Their electronic structure contains rich features, referred to as…
Thermodynamics and transport are investigated in a holographic QCD model that extends the Einstein--Maxwell--Dilaton framework by incorporating Gauss--Bonnet corrections. Model parameters are fixed using state-of-the-art lattice QCD…
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…
We present a first principles based model of electron-phonon scattering mechanisms and thermoelectric transport at the L and $\Sigma$ valleys in <200b>$p$-type PbTe, accounting for their thermally induced shifts. Our calculated values of…
We present a technique for an exact solution of the linearized Boltzmann equation for the electrical and thermal transport coefficients in metals in the low-temperature limit. This renders unnecessary an uncontrolled approximation that has…
Deviations from diffusive heat transport in high thermal conductivity crystalline insulators are generally understood within the framework of the phonon Boltzmann Transport Equation. However, for low thermal conductivity materials with…
The pair-interactions U_{ij}(r) determine the thermodynamics and linear transport properties of matter via the pair-distribution functions (PDFs), i.e., g_{ij}(r). Great simplicity is achieved if U_{ij}(r) could be directly used to predict…
The discovery of novel materials for thermoelectric energy conversion has potential to be accelerated by data-driven screening combined with high-throughput calculations. One way to increase the efficacy of successfully choosing a candidate…
A code for calculating the semi-classical thermoelectric and electronic transport properties is described. It uses the Landauer transport theory, which is equivalent to the Boltzmann theory, by introducing a central quantity-the…
The phonon Boltzmann transport equation (BTE) is widely utilized to study non-diffusive thermal transport. We find a solution of the BTE in the thin film transient thermal grating (TTG) experimental geometry by using a recently developed…
A thorough understanding of the microscopic picture of heat conduction in solids is critical to a broad range of applications, from thermal management of microelectronics to more efficient thermoelectric materials. The transport properties…
Boltzmann transport calculations based on band structures generated with density functional theory (DFT) are often used in the discovery and analysis of thermoelectric materials. In standard implementations, such calculations require dense…
elphbolt is a modern Fortran (2018 standard) code for efficiently solving the coupled electron-phonon Boltzmann transport equations from first principles. Using results from density functional and density functional perturbation theory as…
We propose a first-principles time-dependent density functional theoretical (TDDFT) approach in momentum (P) space for quantitative study of electron transport in molecular devices under arbitrary biases. In this approach, the basic…
The effect of correlated hopping on the charge and heat transport of strongly correlated particles is studied for the Falicov-Kimball model on the Bethe lattice. Exact solutions for the one particle density of states (DOS) and two particle…