Related papers: Ab initio electron-phonon interactions in correlat…
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…
We study the lattice dynamics of iron superconductor FeSe, and address the fundamental question of how important is proper description of fluctuating magnetic moments in metallic systems for phonon dispersion and phonon density of states.…
We use the dynamical mean field theory to develop a systematic and computationally tractable method for studying electron-phonon interactions in systems with arbitrary electronic correlations. The method is formulated as an adiabatic…
The Klein paradox describes an incoming electron being scattered at a supercritical barrier to create electron-positron pairs, a phenomenon widely discussed in textbooks. While demonstrating this phenomenon experimentally with the…
Predicting the electrical properties of organic molecular crystals (OMCs) is challenging due to their complex crystal structures and electron-phonon (e-ph) interactions. Charge transport in OMCs is conventionally categorized into two…
We present an interface between the Vienna \textit{Ab initio} Simulation Package (VASP) and the EPW software for calculating materials properties governed by electron-phonon (e-ph) interactions. Computation of the e-ph matrix elements with…
As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…
We analyze the heat power $P$ between electrons and phonons in thin metallic films deposited on free-standing dielectric membranes in a temperature range in which the phonon gas has a quasi two-dimensional distribution. The quantization of…
We investigate the interplay between the electron-electron and the electron-phonon interaction in the Hubbard-Holstein model. We implement the flow-equation method to investigate within this model the effect of correlation on the…
The dynamical mean-field method is used to formulate a computationally tractable theory of electron-phonon interactions in systems with arbitrary local electron-electron interactions in the physically relevant adiabatic limit of phonon…
The phonon-mediated attractive interaction between carriers leads to the Cooper pair formation in conventional superconductors. Despite decades of research, the glue holding Cooper pairs in high-temperature superconducting cuprates is still…
The formalism of electronic density-functional-theory, with Hubbard-U corrections (DFT+U), is employed in a computational study of the energetics of U_{1-x} Ce_x O_2 mixtures. The computational approach makes use of a procedure which…
The polaron binding energy E_{p} in undoped parent cuprates has been determined to be about 1.0 eV from the unconventional oxygen-isotope effect on the antiferromagnetic ordering temperature. The deduced value of E_{p} is in quantitative…
Polar optical phonons are studied in the framework of the dielectric continuum approach for a prototypical quantum-dot/quantum-well (QD/QW) heterostructure, including the derivation of the electron-phonon interaction Hamiltonian and a…
We consider how electron-phonon interaction influences the insulator-metal transitions driven by doping in the strongly correlated system. Using the polaronic version of the generalized tight-binding method, we investigate a multiband…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
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…
Electron-phonon interaction in superconducting transition metals (Ta, Mo, W) is investigated by the method of point-contact spectroscopy. The spectra obtained are compared with model densities of the phonon states $F(\omega)$ computed from…
Spin fluctuations have been proposed as a key mechanism for mediating superconductivity, particularly in high-temperature superconducting cuprates, where conventional electron-phonon interactions alone cannot account for the observed…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…