Related papers: Ab initio dipolar electron-phonon interactions in …
We show that characteristics of the electron's form factor in two-dimensional materials are observable in quasiparticle interference (QPI) spectrum. We study QPI in twisted bilayer graphene using real-space tight-binding calculations…
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 develop a theoretical and computational framework to study polarons in semiconductors and insulators from first principles. Our approach provides the formation energy, excitation energy, and wavefunction of both electron and hole…
We theoretically consider temperature and density-dependent electron-phonon interaction induced many-body effects in the two-dimensional (2D) metallic carriers confined on the surface of the 3D topological insulator (e.g. Bi$_2$Se$_3$). We…
In this paper we investigate the electron-phonon coupling in bilayer graphene, as a paradigmatic case for multilayer graphenes where interlayer hoppings are relevant. Using a frozen-phonon approach within the context of Density Functional…
A systematic analysis of phonon-plasmon coupled excitations in three-dimensional (3D) polar systems is provided through the prism of both raw and integrated electron energy loss spectroscopy (EELS) and phonon spectra in the whole relevant…
We describe a new approach to compute the electron-phonon self-energy and carrier mobilities in semiconductors. Our implementation does not require a localized basis set to interpolate the electron-phonon matrix elements, with the advantage…
The electron-phonon Wannier interpolation (EPWI) method is an efficient way to compute the properties of electron-phonon interactions (EPIs) accurately. This study presents a GPU-accelerated implementation of the EPWI method for computing…
We compute the electronic structure of two-dimensional (2D) materials decorated with self-assembled organic monolayers using density functional theory. We find that 2D materials are strongly impacted by near-field electrostatic effects…
Understanding the effect of electric fields on the physical and chemical properties of two-dimensional (2D) nanostructures is instrumental in the design of novel electronic and optoelectronic devices. Several of those properties are…
Patterning and defect engineering are key methods to tune 2D materials' properties. However, generating 2D periodic patterns of point defects in 2D materials has been elusive until now, despite the well-established methods for creating…
Phonon polaritons (PhPs) are hybrid light-matter modes. We investigate them in two-dimensional (2D) materials with twisted moir\'{e} structures, revealing that the moir\'{e} potential creates a new class of `moir\'{e} PhPs'. These exhibit a…
Two-dimensional topological insulators (2DTI) have attracted increasing attention during the past few years. New 2DTI with increasing larger spin-orbit coupling (SOC) gaps have been predicted by theoretical calculations and some of them…
A qualitative study of the electron-phonon interaction (EPI) spectra in $2H-NbS{{e}_{2}}$ is carried out by the method of point-contact spectroscopy in the superconducting state. Anisotropy of the EPI spectra for contacts oriented in the…
Computing electron-defect (e-d) interactions from first principles has remained impractical due to computational cost. Here we develop an interpolation scheme based on maximally localized Wannier functions (WFs) to efficiently compute e-d…
Electron-phonon coupling is a key interaction that governs diverse physical processes such as carrier transport, superconductivity, and optical absorption. Calculating such interactions from first-principles with methods beyond…
Starting from recent advances in the first-principles modeling of polarons, variational polaron equations in the strong-coupling adiabatic approximation are formulated in Bloch space. In this framework, polaron formation energy as well as…
The study of heat transport in two-dimensional (2D) materials reveals novel behaviors due to quantum confinement effects, where in-plane and out-of-plane phonons play crucial roles. In 2D materials like graphene, it is widely recognized…
The metallic surface states of a topological insulator support helical Dirac fermions protected by topology with their spin locked perpendicular to their momentum. They can acquire mass through magnetic doping or through hybridization of…
We report the computation of the Standard Hamiltonian of a coupled electron-phonon system by accurately computing the electron-phonon interaction (EPI) contribution to the total energy. This gives the most accurate ab initio total energy…