Related papers: Ab Initio Electron-Phonon Interactions Using Atomi…
We introduce a spin-orbit assisted electron-phonon (e-ph) coupling mechanism for carriers in semiconductor quantum wells and predict qualitatively the form and shape of anticrossings between the cyclotron resonance (CR) and optical (LO and…
Electron-phonon coupling, being one of the most important parameters governing the material evolution after ultrafast energy deposition, yet remains the most unexplored one. In this work, we applied the dynamical coupling approach to…
We propose a mechanism of energy relaxation for carriers confined in a non-polar quantum dot surrounded by an amorphous polar environment. The carrier transitions are due to their interaction with the oscillating electric field induced by…
\textit{Ab initio} calculations of electron-phonon interactions including the polar Fr\"ohlich coupling have advanced considerably in recent years. The Fr\"ohlich electron-phonon matrix element is by now well understood in the case of bulk…
We present an analysis of the vibrational dynamics of metal vicinal surfaces using the embedded atom method to describe the interaction potential and both a real space Green's function method and a slab method to calculate the phonons. We…
The effect of electron-optical phonon interaction on the hydrogenic impurity binding energy in a cylindrical quantum wire is studied. By using Landau and Pekar variational method, the hamiltonian is separated into two parts which contain…
Theoretical analysis dealing with the interaction of electrons with the polar long-wavelength transverse optical (TO) vibrations is presented. The theory is based on the model of a polar crystal with classical potentials, which takes into…
We explore the consequences of electron-phonon (e-ph) coupling in graphene antidot lattices (graphene nanomeshes), i.e., triangular superlattices of circular holes (antidots) in a graphene sheet. They display a direct band gap whose…
The quantum interaction between molecules and electrode s material at molecules-electrode interfaces is a major ingredient in the electronic transport properties of organic junctions. Driven by the coupling strength between the two…
The relation between ab initio molecular dynamics formalism and the electron-phonon interaction formalism [P.B. Allen and V. Heine, J. Phys. C 9, 2305 (1976)] is explored. The fundamental quantity obtained in the AIMD formalism - total…
The Work function (f)is fundamental for chemistry and electronics. Additionally, f can be used to examine the validity of the theoretical surfaces by comparing it with experimental f, even in the absence of long-range orders. In the…
First-principles calculations can accurately describe electron-phonon (e-ph) interactions and electronic transport in a wide range of materials, but are currently limited to unit cells with up to $\sim$100 atoms due to computational cost.…
We propose a fully $ \textit{ab initio} $ approach to predicting thermal attenuation in elastic helium atom scattering amplitudes, validated through strong agreement with experiments on Nb(100) and (3$\times$1)-O/Nb(100) surfaces. Our…
Using high resolution angle-resolved photoemission data in conjunction with that from neutron and other probes, we show that electron-phonon (el-ph) coupling is strong in cuprates superconductors and it plays an important role in pairing.…
Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…
The interplay of electron-phonon (el-ph) and electron-electron (el-el) interactions in epitaxial graphene is studied by directly probing its electronic structure. We found a strong coupling of electrons to the soft part of the A1g phonon…
In this paper I give a detailed account of an ab initio methodology for describing strong electronic correlations in nanoscale devices hosting transition metal atoms with open $d$- or $f$-shells. The method combines Kohn-Sham Density…
We present a simple model for the electron-phonon interactions between the energy subbands in polyacene field-effect transistors and the vibrations of the crystal. We introduce a generalized Su-Schrieffer-Heeger model, arguing that the…
The electron-phonon vertex correction has a complex structure both in momentum and frequency. We explain this structure on the basis of physical considerations and we show how the vertex correction can be decomposed into two terms with…
This work provides the community with an easily executable open-source Python package designed to automize the evaluation of Interfacial Phonons (InterPhon). Its strategy of arbitrarily defining the interfacial region and periodicity…