相关论文: Polarons from first principles, without supercells

We present density functional theory calculations of the phonon-limited mobility in n-type monolayer graphene, silicene and MoS$_2$. The material properties, including the electron-phonon interaction, are calculated from first-principles.…

We consider electron(hole)-phonon coupling in crystalline organic semiconductors, using naphthalene for our case study. Employing a first-principles approach, we compute the changes in the self-consistent Kohn-Sham potential corresponding…

Recent discovery of new materials for thermoelectric energy conversion is enabled by efficient prediction of materials' performance from first-principles, without empirically fitted parameters. The novel simplified approach for computing…

Exciton-polaritons -- hybrid states of photons and excitons -- offer unique avenues for controlling electronic, optical, and chemical properties of materials. However, their modeling is mostly limited to formalisms that wash out atomistic…

A simple approach to the many-polaron problem for both weak and intermediate electron-phonon coupling and valid for densities much smaller than those typical of metals is presented. Within the model the total energy, the collective modes…

The ab-initio theory of low-field electronic transport properties such as carrier mobility in semiconductors is well-established. However, an equivalent treatment of electronic fluctuations about a non-equilibrium steady state, which are…

We report an inelastic x-ray scattering investigation of phonons in FeSe superconductor. Comparing the experimental phonon dispersion with density functional theory (DFT) calculations in the non-magnetic state, we found a significant…

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…

We propose a new method to calculate polarization induced interfacial charges in semiconductor heterostructures using classical electrostatics applied to real-space band diagrams from first principles calculations and apply it to GaN/AlN…

Recent experiments have demonstrated that the performances of organic FETs strongly depend on the dielectric properties of the gate insulator. In particular, it has been shown that the temperature dependence of the mobility evolves from a…

Exciton polaritons in two-dimensional semiconductors inside microcavities are powerful platforms to explore hybrid light-matter quantum systems. Here, we study a macroscopic coherent population of the lowest energy state of…

We present a theoretical study of electron-phonon scattering effects in thin films made of a strong topological insulator. Phonons are modelled by isotropic elastic continuum theory with stress-free boundary conditions, and the interaction…

In a solid, electrons can be scattered both by phonons and other electrons. First proposed by Landau, scattering by phonons can lead to a composite entity called a polaron, in which a lattice distortion traps an itinerant electron (or hole)…

In this study a method for calculation of the electron-phonon scattering rate in semiconductor structures with one-dimensional electron gas is developed. The energy uncertainty of electrons is taken into account.

We develop an analytical microscopic theory to describe the polaron-polariton dispersion, formed by hybridizing excitons, photons, and phonons, and their coherent dynamics inside optical cavities. Starting from a microscopic light-matter…

We consider the theory of spinor fields written in polar form, that is the form in which the spinor components are given in terms of a module times a complex unitary phase respecting Lorentz covariance. In this formalism, spinors can be…

We compute exactly both the spectral function of the electron and of the small polaron for the two site Holstein model. We find that for intermediary coupling, the small polaron is a better fundamental excitation of the system than the…

Polarons can naturally form in materials from the interaction of extra charge carriers with the atomic lattice. Ubiquitous, they are central to various topics and phenomena such as high-T$_c$ superconductivity, electrochromism,…

The Rice-Sneddon model for BaBiO$_3$ is a nice model Hamiltonian for considering the properties of polarons and bipolarons in a three-dimensional oxide crystal. We use exact diagonalization methods on finite samples to study the stability…

In systems with linear electron-phonon interaction (EPI), bound states of polarons, or bipolarons, form by gaining energy from the lattice deformation. The quadratic EPI case is fundamentally different: bipolarons form because electrons…