Related papers: EPW-VASP interface for first-principles calculatio…
Near a quantum critical point (QCP) in a metal, strong Fermion-Fermion interactions mediated by soft collective bosons give rise to two competing phenomena: non-Fermi liquid behavior and superconductivity that deviates from conventional BCS…
Non-diffusive, fluid-like transport of charge and heat has been observed in several materials, raising the question of whether they can emerge simultaneously and how they are related to bi-component electron-phonon fluids. Here we introduce…
In polar semiconductors and oxides, the long-range nature of the electron-phonon (\textit{e}-ph) interaction is a bottleneck to compute charge transport from first principles. Here, we develop an efficient ab initio scheme to compute and…
We present a computational protocol, based on density matrix perturbation theory, to obtain non-adiabatic, frequency-dependent electron-phonon self-energies for molecules and solids. Our approach enables the evaluation of electron-phonon…
We present a new method for predicting effective thermal conductivity ($\kappa_{\textrm{eff}}$) in materials, informed by ${ab\,initio}$ material property simulations. Using the Boltzmann transport equation in a Self-Adjoint Angular Flux…
We present a comparison of electron-phonon interaction in NbB_2 and MgB_2, calculated using full-potential, density-functional-based methods in P6/mmm crystal structure. Our results, described in terms of (i) electronic structure, (ii)…
We have developed an efficient computational scheme utilizing the real-space finite-difference formalism and the projector augmented-wave (PAW) method to perform precise first-principles electronic-structure simulations based on the density…
The properties of excitons, or correlated electron-hole pairs, are of paramount importance to optoelectronic applications of materials. A central component of exciton physics is the electron-hole interaction, which is commonly treated as…
In this article in the framework of generalized Frolich model we consider electron-spin-phonon system. A parameter of electron-spin-phonon interaction is found. It is shown its interrelation with experiments on isotope-effect on high…
This work, presents a study of lifetime of carriers due to intrinsic scattering mechanisms $viz.$ electron-electron (EEI), electron-phonon (EPI) and phonon-phonon interactions (PPI) in a promising half-Heusler thermoelectric FeVSb. Using…
Calculations combining first-principles electron-phonon ($e$-ph) interactions with the Boltzmann equation enable studies of ultrafast carrier and phonon dynamics. However, in materials with weak Coulomb screening, electrons and holes form…
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…
Studying charge transport in models with nonlocal carrier--phonon interaction is difficult because it requires finite-temperature real-time correlation functions of mixed carrier--phonon operators. Focusing on models with discrete undamped…
The rate of energy transfer between electrons and phonons is investigated by a first principles framework for electron temperatures up to $T_e=50000$ K while considering the lattice at ground state. Two typical but differently complex…
Phosphorene is a bidimensional material that has properties useful for semiconductor devices. In this work we studied the electronic and optical properties of this material using the $GW$ approximation and the Bethe-Salpeter equation (BSE)…
Electron-phonon coupling, being one of the most important parameters governing the material evolution after ultrafast energy deposition, yet remains the most unexplored one. In this work, we applied the dynamical coupling approach to…
Thermal properties in the metal/graphene (Gr) systems are analyzed by using an atomistic phonon transport model based on Landauer formalism and first-principles calculations. The specific structures under investigation include chemisorbed…
Electron dynamics in external electric fields governs the behavior of solid-state electronic devices. First-principles calculations enable precise predictions of charge transport in low electric fields. However, studies of high-field…
Using full-potential, density-functional-based methods we have studied electron-phonon interaction in ZrB2 and TaB2 in P6/mmm crystal structure. Our results for phonon density of states and Eliashberg function show that the electron-phonon…
We study the interplay between long-range electron-phonon and electron-electron interactions in electrostatically doped two-dimensional semiconductors, including interlayer couplings in van der Waals heterostructures. We evaluate the…