Related papers: Boosting the efficiency of ab initio electron-phon…
We present a simple and efficient approximation to the electron-phonon scattering rate suitable for high-throughput screening of candidate materials for thermoelectric devices, based on electronic transport. The method is applied to…
We present a method to compute the intrinsic spin Hall conductivity from first principles using an interpolation scheme based on maximally-localized Wannier functions. After obtaining the relevant matrix elements among the ab initio Bloch…
We present a comprehensive ab initio study of the influence of band structure corrections, particularly the electron effective mass, on the phonon-limited electron drift and Hall mobilities of GaAs. Our approach is based on the DFT+$U$…
The coupling between the intramolecular vibrational modes and the doped conduction electrons in $M_3C_{60}$ is studied by a calculation of the electronic contributions to the phonon self energies. The calculations are carried out for an…
Charge transport plays a crucial role in manifold potential applications of two-dimensional materials, including field effect transistors, solar cells, and transparent conductors. At most operating temperatures, charge transport is hindered…
The possibility of superconducting pairing of electrons in doped graphene due to in-plane and out-of-plane phonons is studied. Quadratic coupling of electrons with out-of-plane phonons is considered in details, taking into account both…
The phonon-assisted interband optical absorption spectrum of silicon is calculated at the quasiparticle level entirely from first principles. We make use of the Wannier interpolation formalism to determine the quasiparticle energies, as…
By means of the first-principles density-functional theory calculation and Wannier interpolation, electron-phonon coupling and superconductivity are systematically explored for boron-doped LiBC (i.e. LiB$_{1+x}$C$_{1-x}$), with $x$ between…
We describe an approach for calculations of phonon contributions to the electron spectral function, including both quasiparticle properties and satellites. The method is based on a cumulant expansion for the retarded one-electron Green's…
We propose a fully $ \textit{ab initio} $ approach to predicting thermal attenuation in elastic helium atom scattering amplitudes, validated through strong agreement with experiments on Nb(100) and (3$\times$1)-O/Nb(100) surfaces. Our…
We have performed a comprehensive computational study of the vibrational properties and electron-phonon couplings in the three known polymorphs of pentacene. Vibrational patterns and electron-phonon interactions were calculated at several…
Light-mass bipolarons in off-diagonally coupled electron-phonon systems provide a potential route to bipolaronic high-Tc superconductivity. While there has been numerical progress in the physically relevant limit of slow phonons, more…
We investigate the interplay of the electron-phonon and the spin fluctuation interaction for the superconducting state of YBa$_2$Cu$_3$O$_{7}$. The spin fluctuations are described within the nearly antiferromagnetic Fermi liquid theory,…
We report first principles analysis of electron-phonon coupling in molecular devices under external bias voltage and during current flow. Our theory and computational framework are based carrying out density functional theory within the…
The Bethe-Salpeter formalism represents the most accurate method available nowadays for computing neutral excitation energies and optical spectra of crystalline systems from first principles. Bethe-Salpeter calculations yield very good…
We combine the fully anisotropic Migdal-Eliashberg theory with electron-phonon interpolation based on maximally-localized Wannier functions, in order to perform reliable and highly accurate calculations of the anisotropic…
When the electron-phonon coupling is quadratic in the phonon coordinates, electrons can pair to form bipolarons due to phonon zero-point fluctuations, a purely quantum effect. We study superconductivity originating from this pairing…
We study (inverse) photoemission from systems with strong coupling of doped carriers to phonons. Using an adiabatic approximation, we develop a method for calculating spectra. This method is particularly simple for systems where the…
We develop a method for calculating the electron-phonon vertex in polar semiconductors and insulators from first principles. The present formalism generalizes the Fr\"ohlich vertex to the case of anisotropic materials and multiple phonon…
We develop a first-principles scheme to calculate adiabatic and non-adiabatic phonon frequencies in the full Brillouin zone. The method relies on the variational properties of a force-constants functional with respect to the first-order…