Related papers: Ab initio determination of effective electron-phon…
Superconductivity in some metals at low temperature is known to arise from an electron-phonon coupling mechanism. Such the mechanism enables an effective attraction to bind two mobile electrons together, and even form a kind of pairing…
Coupling between electrons and phonons (lattice vibrations) drives the formation of the electron pairs responsible for conventional superconductivity. The lack of direct evidence for electron-phonon coupling in the electron dynamics of the…
Ab initio downfolding describes the electronic structure of materials within a low-energy subspace, often around the Fermi level. Typically starting from mean-field calculations, this framework allows for the calculation of one- and…
We investigate the excitation of phonons in photoexcited antimony and demonstrate that the entire electron-lattice interactions, in particular coherent and incoherent electron-phonon coupling, can be probed simultaneously. Using femtosecond…
We report the lattice dynamics of transition metal thin films by using the ultrafast electron diffraction. We observe a suppression of the diffraction intensity in a few picosecond after the photoexcitation, which is directly interpreted as…
The thermal properties of bulk copper are investigated by performing ab initio DFT and DFPT calculations and using the quasiharmonic approximation for the free energy. Using both the LDA and the GGA for the exchange-correlation potential,…
An ab initio method for calculating electron-phonon coupling parameters is presented. The method is an extension of the plane-wave-based linear-response method for the calculation of lattice dynamics. Results for the mass enhancement…
The physical mechanism for metal ablation induced by femtosecond laser irradiation was investigated. Results of calculations based on finite-temperature density functional theory (FTDFT) indicate that condensed copper becomes unstable at…
The model for the cuprates based on the modified electron-phonon pairing mechanism has been tested. For this purpose, the superconductors with high value of the critical temperature have been taken into consideration. In particular: ${\rm…
Electron-ion interactions play a central role for the energy relaxation processes and ultra-fast structure dynamics in laser-heated matter. The accurate prediction of the electron-ion energy exchange in a transient excited two-temperature…
Using indium as a test case, we investigate the accuracy of the electron-phonon coupling calculated with state-of-the-art ab initio and many-body theory methods. The ab initio calculations -- where electrons are treated in the local-density…
We consider the deformation potential mechanism of the electron-phonon coupling in metal films and investigate the intensity of the associated heat transfer between the electron and phonon subsystems. The focus is on the temperature region…
It is experimentally well established that the Cr(001)-surface exhibits a sharp resonance around the Fermi level. However, there is no consensus about its physical origin. It is proposed to be either due to a single particle dz2 surface…
The transfer of heat between electrons and phonons plays a key role for thermal management in future nanowire-based devices, but only a few experimental measurements of electron-phonon (e-ph) coupling in nanowires are available. Here, we…
Laser irradiation of materials is most commonly modeled with the two-temperature model (TTM), or its combination with molecular dynamics, TTM-MD. For such modeling, the electronic transport coefficients are required. Here, we calculate the…
We calculate the lattice phonons and the electron-phonon coupling of the organic superconductor \kappa-(BEDT-TTF)_2 I_3, reproducing all available experimental data connected to phonon dynamics. Low-frequency intra-molecular vibrations are…
The coupling between electrons and phonons in solids plays a central role in describing many phenomena, including superconductivity and thermoelecric transport. Calculations of this coupling are exceedingly demanding as they necessitate…
More than a century after discovery, the theory of conventional superconductivity remains incomplete. While the importance of electron-phonon coupling is understood, a controlled first-principles treatment of Coulomb interaction is lacking.…
Melting is an everyday phase transition that is determined by thermodynamic parameters like temperature and pressure. In contrast, ultrafast melting is governed by the microscopic response to a rapid energy input and, thus, can reveal the…
A semi-implicit Lax-Wendroff scheme is developed for electron-phonon coupling process in metals based on the two-temperature kinetic equations. The core of this method is to integrate the evolution information of physical equations into the…