Related papers: EPW-VASP interface for first-principles calculatio…
First-principles calculations of $e$-ph interactions are becoming a pillar of electronic structure theory. However, the current approach is incomplete. The piezoelectric (PE) $e$-ph interaction, a long-range scattering mechanism due to…
Understanding of the energy exchange between electrons and phonons in metals is important for micro- and nano-manufacturing and system design. The electron-phonon (e-ph) coupling constant is to describe such exchange strength, yet its…
We present a first-principles framework to investigate the electron scattering channels and transport properties for polar material by combining the exact solution of linearized electron-phonon (e-ph) Boltzmann transport equation in its…
We present a first-principles approach to compute the transport properties of 2D materials in an accurate and automated framework. We use density-functional perturbation theory in the appropriate bidimensional setup with open-boundary…
Superconducting systems based on attractive electron-phonon interactions are the ones which are best understood at a fundamental level. They are well described using Eliashberg theory, which, unlike BCS theory, explicitly takes into account…
We present a study of the superconducting transition in MgB2 using the ab-initio pseudopotential density functional method and the fully anisotropic Eliashberg equation. Our study shows that the anisotropic Eliashberg equation, constructed…
The principal paradigm for determining the thermoelectric properties of materials is based on the Boltzmann transport equations (BTEs) or Landauer equivalent. These equations depend on the electron and phonon density of states (e-DOS and…
Electron-phonon interactions (EPIs) represent a fundamental cornerstone of condensed matter physics, commanding persistent attention due to their pivotal role in driving novel quantum phenomena within low-dimensional materials. Here, we…
We show an efficient way to compute the electron-phonon coupling constant, $\lambda$, and the superconducting transition temperature, Tc from first-principles calculations. This approach gives rapid convergence of Tc with respect to the…
The simple microscopic model for the high-T_{C} superconductors based on the electron-phonon (EPH) and electron-electron-phonon (EEPH) interactions has been presented. On the {\it fold} mean-field level, it has been shown, that the obtained…
We present a fully ab initio based scheme to compute transport properties, i.e. the electrical conductivity {\sigma} and thermopower S, in the presence of electron-phonon interaction. Therefore, we explicitly investigate the k-dependent…
The strong coupling Eliashberg theory plus vertex correction is used to calculate maps of transition temperature (Tc) in parameter-space characterizing superconductivity. Based on these Tc maps, crossover behaviors are found when…
The mechanism of heat transfer and the contribution of electron-phonon coupling to thermal conductance of a metal-semiconductor interface remains unclear in the present literature. We report ab initio simulations of a technologically…
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…
The effective attractive interaction between electrons, mediated by electron-phonon coupling, is a well-established mechanism of conventional superconductivity. In metals exhibiting a Fermi surface, the critical temperature of…
First-principles investigations of electron-phonon interactions (EPIs) play a crucial role in understanding a wide range of phenomena in physics and materials science. Among various approaches, the finite difference method offers a direct…
Ultrafast thermal transport in low-dimensional materials challenges traditional diffusive models due to reduced scattering, strong electron-phonon coupling, and pronounced non-equilibrium effects. To address these complexities, we extend…
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 strong-coupling Eliashberg theory plus vertex correction is used to calculate the maps of transition temperature (Tc) in parameter-space characterizing superconductivity. Based on these Tc maps, complex crossover behaviors are found…
In this work, we use a combination of first-principles calculations under the density functional theory framework and heat transport simulations using the atomistic Green's function (AGF) method to quantitatively predict the contribution of…