相关论文: Polarons from first principles, without supercells
We explore the quasiparticle properties of lattice polarons on the basis of a quite general electron-phonon Hamiltonian with a long-range displacement-type of interaction. To treat the dynamical quantum phonons without significant loss of…
A polaron is an electron interacting with a polar crystal, which is able to form a bound state by using the distortions of the crystal induced by its own density of charge. In this paper we derive Pekar's famous continuous model for…
We present calculations of the absorption spectrum of semiconductors and insulators comparing various approaches: (i) the two-particle Bethe-Salpeter equation of Many-Body Perturbation Theory; (ii) time-dependent density-functional theory…
We present a straightforward and computationally cheap method to obtain the phonon-assisted photocurrent in large-scale devices from first-principles transport calculations. The photocurrent is calculated using nonequilibrium Green's…
State-of-the-art approaches to calculate the electron-phonon and the phonon-electron self-energy are based on a mean-field approximation for the interacting electronic system. This approach introduces an overscreening error which results in…
We study superconductivity in Boron using first-principles LAPW calculations, the rigid-muffin-tin approximation and the McMillan theory. Our results point to an electron-phonon mechanism producing transition temperatures near 10K at high…
The role of phonons in cuprates remains controversial, with their complex lattice structure complicating the investigation. Here, we identify phonon modes originating from charge reservoir and superconducting layers of…
A path-integral approach to lattice polarons is developed. The method is based on exact analytical elimination of phonons and subsequent Monte Carlo simulation of self-interacting fermions. The analytical basis of the method is presented…
The occurrence of thermal transport phenomena is widespread, exerting a pivotal influence on the functionality of diverse electronic and thermo-electric energy-conversion devices. The traditional first-principles theory governing the…
While time-dependent perturbation theory shows inefficient carrier-phonon scattering in semiconductor quantum dots, we demonstrate that a quantum kinetic description of carrier-phonon interaction predicts fast carrier capture and…
We calculate the lifetime of conduction band excited states in self-assembled quantum dots by taking into account LO-phonon-electron interaction and various anharmonic phonon couplings. We show that polaron relaxation cannot be accurately…
We have developed a first-principles method to calculate the electron-phonon coupling for specific modes and q-points in the Brillouin Zone for crystalline organic semiconductors. Using the obtained coupling strengths, we propose an…
We analyse a path to construct density functionals for the dispersion interaction energy from an expression in terms of the ground state densities and exchange-correlation holes of the isolated fragments. The expression is based on a…
An analytical approach to the one-dimensional spinless Holstein model is proposed, which is valid at finite charge-carrier concentrations. Spectral functions of charge carriers are computed on the basis of self-energy calculations. A…
We compare standard perturbation theory with the polaron transformation for non-linear transport of electrons through a two-level system. For weak electron-phonon coupling and large bias, there is good agreement between both approaches.…
The harmonic approximation of ionic fluctuations and the linear coupling between phonons and electrons provide the standard framework to compute, from first principles, the contribution of nuclear dynamics and its interaction with electrons…
Phonon plays essential roles in dynamical behaviors and thermal properties, which are central topics in fundamental issues of materials science. The importance of first principles phonon calculations cannot be overly emphasized. Phonopy is…
We discuss an integrable model describing one-dimensional electrons interacting with two-dimensional anharmonic phonons. In the low temperature limit it is possible to decouple phonons and consider one-dimensional excitations separately.…
Exact diagonalization calculations show a continuous transition from delocalized to small polaron behavior as a function of intersite electron-lattice coupling. A transition, found previously at Hartree-Fock level [Yonemitsu et al., Phys.…
The main quasi-particle characteristics of the one-dimensional polaron are estimated within and beyond the most general Gaussian approximation at arbitrary electron-phonon coupling. We have derived explicitly the ground-state energy and the…