Related papers: Fr\"ohlich electron-phonon vertex from first princ…
To gain insight into the peculiar temperature dependence of the thermoelectric material SnSe, we employ many-body perturbation theory and explore the influence of the electron-phonon interaction on its electronic and transport properties.…
Describing electron-phonon interactions in a solid requires knowledge of the electron-phonon matrix elements in the Hamiltonian. State-of-the-art first-principles calculations for the electron-phonon interaction are limited to the…
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…
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…
Ab initio downfolding describes the electronic structure of materials within a low-energy subspace, often around the Fermi level. Typically starting from mean-field calculations, this framework allows for the calculation of one- and…
Elucidating the details of the electron-phonon coupling in semiconductors and insulators is a topic of pivotal interest, as it governs the transport mechanisms and is responsible for various phenomena such as spectral-weight transfers to…
We introduce a scalable, translationally invariant variational theory for ab initio polarons that remains applicable across coupling regimes without resorting to supercells. Our approach combines a momentum-projected Toyozawa-type…
Electron-phonon ($e$-ph) interactions are key to understanding the dynamics of electrons in materials, and can be modeled accurately from first-principles. However, when electrons and holes form Coulomb-bound states (excitons), quantifying…
Electrons commonly couple through Fr\"ohlich interactions with longitudinal optical phonons to form polarons. However, trions possess a finite angular momentum and should therefore couple instead to rotational optical phonons. This creates…
\ni We develop a simple method to study the zero-point and thermally renormalized electron energy $\varepsilon_{\mathbf{k}n}(T)$ for $\mathbf{k}n$ the conduction band minimum or valence maximum in polar semiconductors. We use the adiabatic…
A recently proposed method of continuous unitary transformations is used to eliminate the interaction between electrons and phonons. The differential equations for the couplings represent an infinitesimal formulation of a sequence of…
Following the ideas behind the Feynman approach, a variational wave function is proposed for the Fr\"ohlich model. It is shown that it provides, for any value of the electron-phonon coupling constant, an estimate of the polaron ground state…
This paper addresses the first principles description of coherent phonons in systems subjected to optical excitations and/or doping. We reformulate the first-principles Ehrenfest equation (fpEE) [Phys. Rev. X {\bf 13}, 031026 (2023)] in…
Electron-phonon interaction has been well known to create major resistance to electron transport in metals and semiconductors, whereas less studies were directed to its effect on the phonon transport, especially in semiconductors. We…
EPW is an open-source software for $\textit{ab initio}$ calculations of electron-phonon interactions and related materials properties. The code combines density functional perturbation theory and maximally-localized Wannier functions to…
A new variational approach is proposed at zero temperature for a finite density of charge carriers in order to study ground state features of the Frohlich model including electron-electron and electron-phonon interactions. Within the…
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…
The anharmonic contribution to phonon lifetime and its temperature dependence is calculated from first principle in C, Si and Ge using third-order density-functional perturbation theory. Good agreement with available experimental data is…
Circularly polarized phonons, characterized by nonzero angular momenta and magnetic moments, have attracted extensive attention. However, a long-standing critical issue in this field is the lack of an approach to accurately calculate phonon…
We study the effect of doping on the electron-phonon interaction and on the phonon frequencies in doped semiconductors, taking into account the screening in presence of free carriers at finite temperature. We study the impact of screening…