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The EPW (Electron-Phonon coupling using Wannier functions) software is a Fortran90 code that uses density-functional perturbation theory and maximally localized Wannier functions for computing electron-phonon couplings and related…
The electron-phonon coupling in ultrafast heating systems is studied within the framework of Boltzmann transport equation (BTE) with coupled electron and phonon transport. A discrete unified gas kinetic scheme is developed to solve the BTE,…
First-principles calculations can accurately describe electron-phonon (e-ph) interactions and electronic transport in a wide range of materials, but are currently limited to unit cells with up to $\sim$100 atoms due to computational cost.…
The predictive modeling of lattice thermal conductivity is of fundamental importance for the understanding and design of materials for a wide range of applications. Two major approaches, namely molecular dynamics (MD) simulations and…
We combine first-principles calculations and Boltzmann transport theory to study the electrical transport properties of intermetallic compound YbAl3. To accurately predict the electronic relaxation time, we use the density functional…
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…
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…
There is great interest in the development of novel nanomachines that use charge, spin, or energy transport, to enable new sensors with unprecedented measurement capabilities. Electrical and thermal transport in these mesoscopic systems…
Isotope effects on phonon properties and transport have been predicted and observed for decades. However, despite the crucial impact of electron-phonon interactions, the effect of isotopes on electron transport remains largely unexplored.…
Separating electron and phonon thermal conductivity components is imperative for understanding the principle thermal transport mechanisms in metals and highly desirable in many applications. In this work, we predict the mode-dependent…
Electrical and thermal transport across material interfaces is key for 2D electronics in semiconductor technology, yet their relationship remains largely unknown. We report a theoretical proposal to separate electronic and phononic…
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…
We propose a method to engineer the phonon thermal transport properties of low dimensional systems. The method relies on introducing a predetermined combination of molecular adsorbates, which give rise to antiresonances at frequencies…
The thermal properties of anisotropic crystals are of both fundamental and practical interest, but transport phenomena in anisotropic materials such as graphite remain poorly understood because solutions of the Boltzmann equation often…
In this work, the effect of electron-phonon (e-ph) coupling on both electron and phonon transport of metals is investigated via first principles calculations. A Monte-Carlo (MC) approach for solving the coupled electron-phonon Boltzmann…
In complex oxides, charge carriers often couple strongly with lattice vibrations to form polarons-entangled electron-phonon quasiparticles whose transport properties remain difficult to characterize. Experimental access to intrinsic…
We have combined the Boltzmann transport equation with an {\it ab initio} approach to compute the thermoelectric coefficients of semiconductors. Electron-phonon, ionized impurity, and electron-plasmon scattering rates have been taken into…
The new generation of manufacturing technologies such as e.g. additive manufacturing and automated fiber placement has enabled the development of material systems with desired functional and mechanical properties via particular designs of…
Although extensive experimental and theoretical works have been conducted to understand the ballistic and diffusive phonon transport in nanomaterials recently, direct observation of temperature and thermal nonequilibrium of different phonon…
This paper presents an ab initio methodology to account for electron-phonon interactions in 2D materials, focusing on transition metal dichalcogenides (TMDCs). It combines density functional theory and maximally localized Wannier functions…