Related papers: Long-range quadrupole electron-phonon interaction …
The interaction between the electrons and the lattice vibrations in a solid is responsible for various important effects, such as formation of polarons, temperature dependent bandgaps, phonon-limited carrier transport, and conventional…
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…
The monolayer of black phosphorous, or phosphorene, has recently emerged as a new 2D semiconductor with intriguing highly anisotropic transport properties. Existing calculations of its intrinsic phonon-limited electronic transport…
To understand the essential properties of Dirac crystals, such as their thermal conductivity, we require models that consider the interaction between Dirac electrons and dispersive acoustic phonons. The exceptionally high thermal…
\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…
In compound semiconductors and insulators, the polar electron-phonon coupling diverges at long range, known as the Fr\"ohlich interaction. Modern first-principles electron-phonon calculations treat the Fr\"ohlich interaction in a…
In polar insulators where longitudinal and transverse optical phonon modes differ substantially, the electron-phonon coupling affects the energy-band structure primarily through the long-range Fr\"ohlich contribution to the Fan term. This…
The behavior of charge carriers in polar materials is governed by electron-phonon interactions, which affect their mobilities via phonon scattering and may localize carriers into self-induced deformation fields, forming self-trapped…
The calculation of electron-phonon (e-ph) coupling from first principles is a topic of great interest in materials science, offering a robust, non-empirical framework to understand and predict a wide range of physical phenomena. While…
Polarons are composite quasiparticles formed by excess charges and the accompanying lattice distortions in solids, and play a critical role in transport, optical, and catalytic properties of semiconductors and insulators. The standard…
Long-range electrostatic interactions critically affect polar materials. However, state-of-the-art atomistic potentials, such as neural networks or Gaussian approximation potentials employed in large-scale simulations, often neglect the…
Density-functional perturbation theory (DFPT) is nowadays the method of choice for the accurate computation of linear and non-linear response properties of materials from first principles. A notable advantage of DFPT over alternative…
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…
Polarons, that is, charge carriers correlated with lattice deformations, are ubiquitous quasiparticles in semiconductors, and play an important role in electrical conductivity. To date most theoretical studies of so-called large polarons,…
We use determinant quantum Monte Carlo to study the single particle properties of quasiparticles and phonons in a variant of the two-dimensional Holstein model that includes an additional non-linear electron-phonon (e-ph) interaction. We…
Electron-phonon interaction and phonon frequencies of doped polar semiconductors are sensitive to long-range Coulomb forces and can be strongly affected by screening effects of free carriers, the latter changing significantly when…
In the interaction of two electric quadrupoles, there is at short distances a contact term proportional to the second derivative of a delta function. This contact term contributes to the hyperfine splitting of bound states of two particles…
Electron-phonon (e-ph) interactions are usually treated in the lowest order of perturbation theory. Here we derive next-to-leading order e-ph interactions, and compute from first principles the associated two-phonon e-ph scattering rates.…
We study the interplay between the electron-phonon (e-ph) and on-site electron-electron (e-e) interactions in a three-orbital Hubbard-Holstein model on an extended one-dimensional lattice using determinant quantum Monte Carlo. For weak e-e…
The properties of an electron in a typical solid are modified by the interaction with the crystal ions, leading to the formation of a quasiparticle: the polaron. Such polarons are often described using the Fr\"ohlich Hamiltonian, which…