Related papers: Electron-Phonon Interactions Using the PAW Method …
We have developed an efficient computational scheme utilizing the real-space finite-difference formalism and the projector augmented-wave (PAW) method to perform precise first-principles electronic-structure simulations based on the density…
Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functional-theory (DFT) based EPC calculations are used widely, their…
Using a fully ab-initio methodology, we demonstrate how the lattice vibrations couple with neutral excitons in monolayer WSe2 and contribute to the non-radiative excitonic lifetime. We show that only by treating the electron-electron and…
Quantifying materials' dynamical responses to external electromagnetic fields is central to understanding their physical properties. Here we present an implementation of the density functional perturbation theory for the computation of…
Van der Waals (vdW) and Casimir interactions depend crucially on material properties and geometry, especially at molecular scales, and temperature can produce noticeable relative shifts in interaction characteristics. Despite this, common…
In this paper the salient features of the Plane Wave Expansion (PWE) method and the mixed variational technique are combined for the fast eigenvalue computations of arbitrarily complex phononic unit cells. This is done by expanding the…
We derive the exact reduced density matrix for the electrons in an analytically solvable electron-phonon model. Here, the electrons are described as a Luttinger liquid that is coupled to Einstein phonons. We further derive analytical…
We consider the self-energy and quasiparticle spectrum, for both electrons interacting with phonons, and composite fermions interacting with gauge fluctuations. In both cases we incorporate the singular structure arising from Landau level…
A new implementation of the GW approximation (GWA) based on the all-electron Projector-Augmented-Wave method (PAW) is presented, where the screened Coulomb interaction is computed within the Random Phase Approximation (RPA) instead of the…
We report a theoretical scheme that enables the calculation of maximally localized Wannier functions in the formalism of projector-augmented-waves (PAW) which also includes the ultrasoft-pseudopotential (USPP) approach. We give a…
The renormalization of electronic eigenenergies due to electron-phonon coupling is sizable in many materials with light atoms. This effect, often neglected in ab-initio calculations, can be computed using the perturbation-based…
A Projector Augmented Wave (PAW) atomic data file is needed to be generated for each element, and plays in the PAW method the role of the pseudopotential file for norm-conserving (NC) or ultra-soft (US) plane wave calculations. In this…
In density functional theory (DFT) based total energy studies, the van der Waals (vdW) and zero-point vibrational energy (ZPVE) correction terms are included to obtain energy differences between polymorphs. We propose and compute a new…
We have studied the electron-phonon (e-p) interaction in thin Cu and Au films at sub-Kelvin temperatures with the help of the hot electron effect, using symmetric normal metal-insulator-superconductor tunnel junction pairs as thermometers.…
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…
We consider an electron-acoustic phonon coupling mechanism associated with the dependence of crystal dielectric permittivity on the strain (the so-called Pekar mechanism) in nanostructures characterized by strong confining electric fields.…
We develop a theory for the electron-phonon interaction effects on the electronic properties of graphene. We analytically calculate the electron self-energy, spectral function and band velocity renormalization due to phonon-mediated…
We report temperature-dependent Raman scattering and X-ray diffraction studies of pyrochlore iridates, (Eu$_{1-x}$Bi$_x$)$_2$Ir$_2$O$_7$, for x=0, 0.02, 0.035, 0.05 and 0.1. The temperature variation in Raman experiments spans from 4 K to…
Photoemission studies of graphene have resulted in a long-standing controversy concerning the strength of the experimental electron-phonon interaction in comparison with theoretical calculations. Using high-resolution angle-resolved…
We develop a quantum model for the calculation of the gain of phonon-polariton intersubband lasers. The polaritonic gain arizes from the interaction between the electrons confined in a quantum well structure and the phonon confined in one…