Related papers: EPW-VASP interface for first-principles calculatio…
Over the last few years, $ab~initio$ methods have become an increasingly popular tool to evaluate intrinsic carrier transport properties in 2D materials. The lack of experimental information, and the progress made in the development of DFT…
The carrier dynamics in bulk Silicon, a paradigmatic indirect gap semiconductor, is studied by using the Baym-Kadanoff equations. Both the electron--electron(e-e) and electron--phonon(e-p) self--energies are calculated fully ab-initio by…
The effective mass of charge carriers is a fundamental descriptor of the electronic structure of materials, and can be used to assess performance in electronics applications, or to screen for thermoelectrics and transparent conductors.…
We present a general coupled electron-phonon Boltzmann transport equations (BTEs) scheme designed to capture the mutual drag of the two interacting systems. By combining density functional theory based first principles calculations of…
The thermal interface conductance between Al and Si was simulated by a non-equilibrium molecular dynamics method. In the simulations, the coupling between electrons and phonons in Al are considered by using a stochastic force. The results…
The fundamental properties of molecules bridge experiment and theory. Transport properties (diffusion, thermal diffusion, thermal conductivity and viscosity) of binary mixtures are measurable in experiments, and well-defined in theory, but…
Electron-phonon coupling (EPC) plays an important role in many fundamental physical phenomena, but the high computational cost of the EPC matrix hinders the theoretical research on them. In this paper, an analytical formula is derived to…
The primary mechanism governing the emergence of near-room-temperature superconductivity in superhydrides is widely accepted to be the electron-phonon interaction. If so, the temperature dependent resistance, R(T), in these materials should…
We study the transient photoluminescence (PL) of photoexcited metals by solving the Boltzmann equation considering the effects of electron-electron (e-e) and electron-phonon (e-ph) collisions, where the e-ph coupling function is calculated…
This paper is a continuation and a partial summary of our analysis of the pairing at a quantum-critical point (QCP) in a metal for a set of quantum-critical systems, whose low-energy physics is described by an effective model with dynamical…
We develop a computational framework, based on the Boltzmann transport equation, with the ability to compute the thermal transport in nanostructured materials of any geometry using as the only input the bulk thermal conductivity…
We propose a system where coherent thermal transport between two reservoirs in non-galvanic contact is modulated by independently tuning the electron-photon and the electron-phonon coupling. The scheme is based on two gate-controlled…
We report first-principles calculations of the superconducting properties of $\beta$--Bi$_2$Pd within the fully anisotropic Migdal-Eliashberg formalism. We find a single anisotropic superconducting gap of $s$--wave symmetry which varies in…
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…
Two metals at different temperatures separated by large gaps exchange heat under the form of electromagnetic radiation. When the separation distance is reduced and they approach contact (nanometer and sub-nanometer gaps), electrons and…
Thermodynamic properties of the square-lattice Holstein model of the electron-phonon problem with phonon frequencies small compared to the bare Fermi energy are obtained using Monte Carlo methods, a strong-coupling (bipolaronic) expansion,…
Ab initio based accurate simulation of phonon-assisted optical spectra of semiconductors at finite temperatures remains a formidable challenge, as it requires large supercells for phonon sampling and computationally expensive high-accuracy…
Phonon transport across a vacuum gap separating intrinsic silicon crystals is predicted via the atomistic Green's function method combined with first-principles calculations of all interatomic force constants. The overlap of electron wave…
We perform Eliashberg calculations for magnon-mediated superconductivity in a normal metal, where the electron-magnon interaction arises from interfacial coupling to antiferromagnetic insulators. In agreement with previous studies, we find…
We calculate numerically the electrical conductivity $\sigma$, heat conductivity $\kappa$ and shear viscosity $\eta$ of the hot plasma present in the early universe for the temperature interval $1\MeV\lsim T\lsim 10\GeV$. We use the…