Related papers: Dynamical renormalization of electron-phonon coupl…
The nonadiabatic electron-phonon corrections for the superconducting pairing are investigated for a specific tight-binding model corresponding to a 2d square lattice. This permits to investigate the role of various specific properties like…
We study the effects of Kohn anomalies on the superconducting properties in electron- and hole-doped cases of monolayer blue phosphorene, considering both adiabatic and non-adiabatic phonon dispersions using first-principles calculations.…
We report evidence of a non-adiabatic Kohn anomaly in boron-doped diamond, using a joint theoretical and experimental analysis of the phonon dispersion relations. We demonstrate that standard calculations of phonons using density functional…
Fermi energies in fullerene compounds and cuprates are extremely small as consequence of the small number of charge carriers and are comparable to the phonon frequency scale. In this situation the conventional Migdal-Eliashberg theory does…
The unusual Raman spectrum of MgB$_2$ and its formidable temperature dependence are successfully reproduced by means of a parameter-free \emph{ab initio} nonadiabatic theory that accounts for the electron-hole pair scattering mechanisms…
The standard Eliashberg - McMillan theory of superconductivity is essentially based on the adiabatic approximation. Here we present some simple estimates of electron - phonon interaction within Eliashberg - McMillan approach in non -…
This report presents a new approach for treating the coupling of electrons and nuclei in quantum mechanical calculations for molecules and condensed matter. It includes the standard "Born-Oppenheimer approximation" as a special case but…
We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an…
The Born-Oppenheimer approximation leads to the counterintuitive result of a vanishing electronic flux density upon vibrational dynamics in the electronic ground state. To circumvent this long known issue, we propose using pairwise…
The interaction between electronic and vibrational degrees of freedom is an important mechanism in nonequilibrium charge transport through molecular nanojunctions. While adiabatic polaron-type coupling has been studied in great detail, new…
The renormalization of electronic eigenenergies due to electron-phonon coupling is sizable in many materials with light atoms. This effect, often neglected in ab-initio calculations, can be computed using the perturbation-based…
The breakdown of the adiabatic Born-Oppenheimer approximation is striking dynamical phenomenon, however, it occurs only in a handful of layered materials. Here, I show that adiabaticity breaks down in doped single-layer transition metal…
We study the role of non-adiabatic Holstein electron-phonon coupling on the neutral-ionic phase transition of charge transfer crystals which can be tuned from continuous to discontinuous, using exact numerical diagonalization. The variation…
We investigate the dynamical effects of electron-phonon coupling (EPC) on the superconducting properties of two-dimensional (2D) systems, calculating the Eliashberg function in terms of dynamically renormalized phonons. By studying…
Most microscopic descriptions of structural dynamics assume the Born-Oppenheimer separation, where electrons adjust adiabatically to ionic motion. When this separation breaks down, electronic and lattice degrees of freedom can evolve on…
We develop a first-principles scheme to calculate adiabatic and non-adiabatic phonon frequencies in the full Brillouin zone. The method relies on the variational properties of a force-constants functional with respect to the first-order…
We study the impact of phonon anharmonicity on the electronic dynamics of soft materials using a nonperturbative quantum-classical approach. The method is applied to a one-dimensional model of doped organic semiconductors with low-frequency…
In this work we study the effects of nonadiabatic external driving on the thermodynamics of an electronic system coupled to two electronic leads and to a phonon mode, with and without damping. In the limit of slow driving, we establish…
Physical foundations of adiabatic and nonadiabatic electronics of materials are considered in this article. It is shown the limitation of adiabatic approach to electronics of materials. It is shown that nonadiabatic physical properties of…
Kohn anomalies are kinks or dips in phonon dispersions which are pronounced in low-dimensional materials. We investigate the effects of non-adiabatic phonon self-energy on Kohn anomalies in one-dimensional metals by developing a model that…