相关论文: Boosting the efficiency of ab initio electron-phon…
We treat a tunneling electron coupled to acoustical phonons through a realistic electron phonon interaction: deformation potential and piezoelectric, in two or three-dimensional tunneling configurations. Making use of slowness of the phonon…
Understanding of the energy exchange between electrons and phonons in metals is important for micro- and nano-manufacturing and system design. The electron-phonon (e-ph) coupling constant is to describe such exchange strength, yet its…
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…
It is argued that electron density dynamic's response to phonons at the Brillouin zone boundary is the key factor in the superconductivity mechanism of MgB2 as well as of all superconducting compounds leading to a real space electron-hole…
We investigate the dynamics of a phonon-mediated superconductor driven out of equilibrium. The electronic hopping amplitude is ramped down in time, resulting in an increased electronic density of states. The dynamics of the coupled…
Despite the weak, van-der-Waals interlayer coupling, photoinduced charge transfer vertically across atomically thin interfaces can occur within surprisingly fast, sub-50fs timescales. Early theoretical understanding of the charge transfer…
We develop a first-principles many-body framework to describe the dynamics of photocarriers and phonons in semiconductors following ultrafast excitation. Our approach incorporates explicit ab initio light-matter coupling and…
We theoretically investigate electron transport through an Aharonov-Bohm interferometer containing laterally coupled double quantum dots. We introduce the indirect coupling parameter $\alpha$, which characterizes the strength of the…
Recent studies demonstrate that novel 2D triphosphides semiconductors possess high carrier mobility and promising thermoelectric performance, while the carrier transport behaviors in 2D semimetal triphosphides have never been elucidated…
Advances in light sources and time resolved spectroscopy have made it possible to excite specific atomic vibrations in solids and to observe the resulting changes in electronic properties but the mechanism by which phonon excitation causes…
The coupling strengths for intra- and inter-band electron-phonon pair scattering are calculated for LiFeAs. While the sum of these couplings, which gives the total electron-phonon coupling $\lambda$, is of order 0.2, we find that their…
Superconductors without inversion symmetry in their crystal structure are known to exhibit unconventional properties. Recently, based on the measured temperature dependence of the magnetic field penetration depth, superconductivity in…
We theoretically investigate the transport properties of a molecule embedded in one arm of a mesoscopic Aharonov-Bohm interferometer. Due to the presence of phonons the molecule level position ($\epsilon_d$) and the electron-electron…
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 present two developments for the numerical integration of a function over the Brillouin zone. First, we introduce a nonuniform grid, which we refer to as the Farey grid, that generalizes regular grids. Second, we introduce…
We introduce a maximally-localized Wannier function representation of Bloch excitons, two-particle correlated electron-hole excitations, in crystalline solids, where the excitons are maximally-localized with respect to an average…
By applying Wannier-based extended Kugel-Khomskii model, we carry out first-principles calculations and electronic structure analysis to understand the spin-phonon coupling effect in transition-metal perovskites. We demonstrate the…
In this work we consider the hydrodynamic behavior of a coupled electron-phonon fluid, focusing on electronic transport under the conditions of strong phonon drag. This regime occurs when the rate of phonon equilibration due to e.g. umklapp…
We consider the quantum simulation of quadratic spin-phonon coupling in a crystal of trapped ions. The coupling is implemented using tightly focused optical tweezers on each ion that change the local trapping potential in a state-dependent…
We incorporate explicit, non-perturbative treatment of spin-orbit coupling into ab initio auxiliary-field quantum Monte Carlo (AFQMC) calculations. The approach allows a general computational framework for molecular and bulk systems in…