Related papers: First-principles dynamics of electrons and phonons
Scattering of carriers with ionized impurities governs charge transport in doped semiconductors. However, electron interactions with ionized impurities cannot be fully described with quantitative first-principles calculations, so their…
Phonon plays essential roles in dynamical behaviors and thermal properties, which are central topics in fundamental issues of materials science. The importance of first principles phonon calculations cannot be overly emphasized. Phonopy is…
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…
Density-functional perturbation theory (DFPT) is nowadays the method of choice for the accurate computation of linear and non-linear response properties of materials from first principles. A notable advantage of DFPT over alternative…
We propose a dynamical mean field approach for calculating the electronic structure of strongly correlated materials from first principles. The scheme combines the GW method with dynamical mean field theory, which enables one to treat…
Electron-phonon ($e$-ph) interactions are key to understanding the dynamics of electrons in materials, and can be modeled accurately from first-principles. However, when electrons and holes form Coulomb-bound states (excitons), quantifying…
Electron-phonon ($e$-ph) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons and metal-insulator transitions. First-principles approaches enable accurate…
The effect of the electron-phonon interaction on magnetization relaxation is studied within the framework of first-principles scattering theory for Fe, Co, and Ni by displacing atoms in the scattering region randomly with a thermal…
The electron-phonon interaction plays a crucial role in many fields of physics and chemistry. Nevertheless, its actual calculation by means of modern many-body perturbation theory is weakened by the use of model Hamiltonians that are based…
Interest in first-principles calculations within the multiferroic community has been rapidly on the rise over the last decade. Initially considered as a powerful support to explain experimentally observed behaviours, the trend has evolved…
Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their performance being governed by a competition between charge and thermal transport. A…
Electron and phonon correlations in systems of one-dimensional electrons coupled to phonons are studied at low temperatures by emphasizing on the effect of electron-phonon backward scattering. It is found that the $2k_F$-wave components of…
Ultrafast spectroscopies can access the dynamics of electrons and nuclei at short timescales, shedding light on nonequilibrium phenomena in materials. However, development of accurate calculations to interpret these experiments has lagged…
Inelastic scattering experiments are key methods for mapping the full dispersion of fundamental excitations of solids in the ground as well as non-equilibrium states. A quantitative analysis of inelastic scattering in terms of phonon…
We investigate the electronic and vibrational spectra of SrTiO$_3$, as well as the coupling between them, using first-principles calculations. We compute electron-phonon scattering rates for the three lowest-energy conduction bands and use…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
The distribution function of electrons and phonons interacting with electrons in semiconductors and semimetals in high electric and quantizing magnetic fields as a result of the solution of the coupled system of equations for the density…
Electromechanics in fluids describes the response of the number density to electric fields, and thus provides a powerful means by which to control the behavior of liquids. While continuum approaches have proven successful in describing…
The main objective of this Report is to formulate the general theoretical framework of electromagnetic scattering by discrete random media rooted in the Maxwell-Lorentz electromagnetics and discuss its immediate analytical and numerical…
We present density functional theory calculations of the phonon-limited mobility in n-type monolayer graphene, silicene and MoS$_2$. The material properties, including the electron-phonon interaction, are calculated from first-principles.…