Related papers: Electron-phonon interactions from first principles
The mean-free-paths (MFPs) of energy carriers are of critical importance to the nano-engineering of better thermoelectric materials. Despite significant progress in the first-principles-based understanding of the spectral distribution of…
Molecular motion at metallic surfaces is affected by nonadiabatic effects and electron-phonon coupling. The ensuing energy dissipation and dynamical steering effects are not captured by classical molecular dynamics simulations, but can be…
Positional polymorphism in solids refers to locally disordered unit cells that, on average, reproduce the high-symmetry structures observed in diffraction experiments. Standard theories of electron-phonon interactions fail to describe the…
Investigating the interaction of electron beams with materials and light has been a field of research since more than a century. The field was advanced theoretically by the raise of quantum mechanics and technically by the introduction of…
We investigate the interaction of strongly correlated electrons with phonons in the frame of the Hubbard-Holstein model. The electron-phonon interaction is considered to be strong and is an important parameter of the model besides the…
With the increasing miniaturization of electronic components and the need to optimize thermal management, it has become essential to understand heat transport at metal/semiconductor interfaces. While it has been recognized decades ago that…
A simple bulk model of electron-phonon coupling in metals has been surprisingly successful in explaining experiments on metal films that actually involve surface- or other low-dimensional phonons. However, by an exact application of this…
We compute the transient dynamics of phonons in contact with high energy "hot" charge carriers in 12 polar and non-polar semiconductors, using a first-principles Boltzmann transport framework. For most materials, we find that the decay in…
Atom scattering is becoming recognized as a sensitive probe of the electron-phonon interaction parameter $\lambda$ at metal and metal-overlayer surfaces. Here, the theory is developed linking $\lambda$ to the thermal attenuation of atom…
The electron and phonon temperature distribution function are calculated in semiconductors. We solved the coupled one-dimensional heat-diffussion equations in the linear approximation in which the physical parameters on the sample are…
The density functional theory for superconductors developed in the preceding article [cond-mat/0408685] is applied to the calculation of superconducting properties of several elemental metals. In particular, we present results for the…
The behavior of charge carriers in polar materials is governed by electron-phonon interactions, which affect their mobilities via phonon scattering and may localize carriers into self-induced deformation fields, forming self-trapped…
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.…
We propose a fully $ \textit{ab initio} $ approach to predicting thermal attenuation in elastic helium atom scattering amplitudes, validated through strong agreement with experiments on Nb(100) and (3$\times$1)-O/Nb(100) surfaces. Our…
Electron-phonon coupling is at the origin of conventional superconductivity, enabling the pairing of electrons into Cooper pairs. The electron-phonon matrix elements depend on the electronic eigenstates and, in the standard linear…
We present a fully first-principles method for superconducting thin films. The layer dependent phonon spectrum is calculated to determine the layer dependence of the electron-phonon coupling for such systems, which is coupled to the…
Effects of electron-phonon interactions on the band structure can be experimentally investigated in detail by measuring the temperature dependence of energy gaps or critical points (van Hove singularities) of the optical excitation spectra.…
In this chapter we review the essentials of conventional electron-phonon superconductivity, as provided through the Migdal-Eliashberg formalism. Signatures of the electron-phonon interaction, as they appear in conventional superconductors,…
Rutile TiO2 is a paradigmatic transition metal oxide with applications in optics, electronics, photocatalysis, etc., that are subject to pervasive electron-phonon interaction. To understand how energies of its electronic bands, and in…
We develop a first-principles many-body framework to describe the dynamics of photocarriers and phonons in semiconductors following ultrafast excitation. Our approach incorporates explicit ab initio light-matter coupling and…