相关论文: Phonon-phonon interactions in transition metals

In this paper, we propose a computational framework, based on the VASP and phono3py computer codes, to obtain the thermoelectric figure of merit from the electron-phonon and phonon-phonon interactions using finite displacements in…

Motivated by the absence of experimental superconductivity in the metallic Pm-3n phase of AlH3 despite the predictions, we reanalyze its vibrational and superconducting properties at pressures above 99 GPa making use of first-principles…

We present first-principles calculations of metallic atomic hydrogen in the 400-600 GPa pressure range in a tetragonal structure with space group $I4_1/amd$, which is predicted to be its first atomic phase. Our calculations show a band…

The two-phonon decay of self-localized soliton in a one-dimensional monatomic anharmonic lattice caused by cubic anharmonicity is considered. It is shown that the decay takes place with emission of phonon bursts. The average rate of…

The phonon dispersion relations of crystal lattices can often be well-described with the harmonic approximation. However, when the potential energy landscape exhibits more anharmonicity, for instance, in case of a weakly bonded crystal or…

Anharmonic decay of coherent optical phonons in semimetal Sb has been investigated by using a femtosecond pump-probe technique. The coherent $A_{1g}$ mode is observed in time domain in a wide temperature range of 7 - 290 K. The decay rate…

We develop the theory of the non-adiabatic phonon self-energy arising from coupling to electrons with finite linewidths using the spectral representation of Green's functions. Our formalism naturally includes the contribution from the…

The partition function of an oscillator disturbed by a set of electron particle paths has been computed by a path integral method which permits to evaluate at any temperature the relevant cumulant terms in the series expansion. The time…

Selftrapping has been traditionally studied on the assumption that quasiparticles interact with harmonic phonons and that this interaction is linear in the displacement of the phonon. To complement recent semiclassical studies of…

The variational stochastic self-consistent harmonic approximation is combined with the calculation of third-order anharmonic coefficients within density-functional perturbation theory and the "$2n+1$" theorem to calculate anharmonic…

In this paper we investigate from first principles the effect of the electron-phonon interaction in two paradigmatic nanostructures: trans-polyacetylene and polyethylene. We found that the strong electron-phonon interaction leads to the…

We discuss the effects of multi-phonon excitations on heavy-ion fusion reactions at energies near and below the Coulomb barrier, focusing especially on the role of anharmonicities. We carry out a systematic study of those effects on the…

The absorption of light by a metal disturbs the electron distribution around the Fermi surface. Here, we calculate the phonon dispersion relations of free-electron-like metal, bcc sodium, with a stepwise electron distribution function by…

Electronic Raman scattering and optical phonon self-energies are studied on single crystals of $LuB_{12}$ with different isotopic composition in the temperature region 10-650K and at pressures up to 10 GPa. The shape and energy position of…

Hybrid organic-inorganic perovskites (HOIPs) have become an important class of semiconductors for solar cells and other optoelectronic applications. Electron-phonon coupling plays a critical role in all optoelectronic devices, and although…

The harmonic approximation of ionic fluctuations and the linear coupling between phonons and electrons provide the standard framework to compute, from first principles, the contribution of nuclear dynamics and its interaction with electrons…

Strong electron-electron interactions are known to significantly modify the electron-phonon coupling relative to the predictions of density functional theory, but this effect is challenging to calculate with realistic theories of strongly…

Phonon-phonon interaction is systematically studied by nonequilibrium Green's function (NEGF) formulism in momentum space at finite temperatures. Within the quasi-particle approximation, phonon frequency shift and lifetime are obtained from…

The phonon spectrum of the high-pressure simple cubic phase of calcium, in the harmonic approx- imation, shows imaginary branches that make it mechanically unstable. In this letter, the phonon spectrum is recalculated using…

The standard Frohlich model of the interaction of band states with phonons is applied to the case of deuterons solved in metals. A simple variational solution of this model predicts at least one highly coherent state of the deuteron-phonon…