Related papers: Ab initio dipolar electron-phonon interactions in …
We present a first-principles framework to investigate the electron scattering channels and transport properties for polar material by combining the exact solution of linearized electron-phonon (e-ph) Boltzmann transport equation in its…
First-principles calculations of $e$-ph interactions are becoming a pillar of electronic structure theory. However, the current approach is incomplete. The piezoelectric (PE) $e$-ph interaction, a long-range scattering mechanism due to…
Electron-phonon interactions in solids are crucial for understanding many interesting phenomena, such as conventional superconductivity, temperature-dependent band-gap renormalization, and polarons. For harmonic materials, the linear…
State-of-the-art model Hamiltonians, like Fr\"ohlich's, or density functional theory approaches to electron-phonon interaction suffer from a severe overscreening error. This is due to the incorrect treatment of the screening of the ionic…
Transition metal dichalcogenide monolayers and heterostructures are highly tunable material systems that provide excellent models for physical phenomena at the two-dimensional (2D) limit. While most studies to date have focused on electrons…
Marrying the predictive power of ab initio calculations with many-body effects remains a challenging task in two-dimensional (2d) materials, where efficient carrier-carrier interaction challenges established approximation schemes. In…
We have identified the unscreened Froehlich electron-phonon interaction (EPI) as the most essential for pairing in cuprate superconductors as now confirmed by isotope substitution, recent angle-resolved photoemission (ARPES), and some other…
We study the interplay between the electron-electron (e-e) and the electron-phonon (e-ph) interactions in the two-orbital Hubbard-Holstein model at half filling using the dynamical mean field theory. We find that the e-ph interaction, even…
The standard Hamiltonian of a coupled electron-phonon system is based on second-order perturbation theory. The EPI contribution in the standard Hamiltonian consists of two terms, the EPI contribution to the band-structure energy and the…
Electrical and thermal transport across material interfaces is key for 2D electronics in semiconductor technology, yet their relationship remains largely unknown. We report a theoretical proposal to separate electronic and phononic…
Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a…
The interactions between electrons and lattice vibrational modes play the key role in determining the carrier transport properties, thermoelectric performance and other physical quantities related to phonons in semiconductors. However, for…
This work presents a survey of mechanical models describing van der Waals interactions between 2D materials, encompassing both continuous elastomer-like materials and discrete (crystalline) 2D materials such as graphene. These interactions…
We discuss interaction of strongly correlated electrons (described within the Hubbard model solved by dynamical mean-field theory (DMFT)) with Debye and Einstein phonons using recently developed DMFT+Sigma computational scheme.…
The unique structure of two-dimensional (2D) Dirac crystals, with electronic bands linear in the proximity of the Brillouin-zone boundary and the Fermi energy, creates anomalous situations where small Fermi-energy perturbations are known to…
The electron-phonon interaction in monolayer graphene is investigated by using density functional perturbation theory. The results indicate that the electron-phonon interaction strength is of comparable magnitude for all four in-plane…
This article reviews the theory of electron-phonon interactions in solids from the point of view of ab-initio calculations. While the electron-phonon interaction has been studied for almost a century, predictive non-empirical calculations…
he formation of the optical polaron and bipolaron in two-dimensional (2D) systems are studied in the intermediate electron-phonon coupling regime. The total energies of 2D polaron and bipolaron are calculated by using the Buimistrov-Pekar…
We present a first-principles approach to compute the transport properties of 2D materials in an accurate and automated framework. We use density-functional perturbation theory in the appropriate bidimensional setup with open-boundary…
Rutile TiO2 is a paradigmatic transition metal oxide with applications in optics, electronics, photocatalysis, etc., that are subject to pervasive electron-phonon interaction. To understand how energies of its electronic bands, and in…