Related papers: Facile ab initio approach for self-localized polar…
A conduction electron (or hole) together with its self-induced polarisation in a polar semiconductor or an ionic crystal forms a quasi-particle, which is called a polaron. The polaron concept is of interest, not only because it describes…
Under quite generic assumptions the general expression is derived for the probability of circularly polarized photon emission from the longitudinally polarized electron and for the probability of pair creation of longitudinally polarized…
The possibility of formation of a new type of polaron based on the quantum aniferromagnet (AF) model is reported. We take into account exchange interactions between localized d-d spins of the AF, as well as the p-d interaction of the AF…
Lead halide perovskite semiconductors are soft, polar, materials. The strong driving force for polaron formation (the dielectric electron-phonon coupling) is balanced by the light band effective-masses, leading to a strongly-interacting…
Understanding the fundamental properties that dictate photoexcited polarons in materials is critical to tuning their properties. Theoretical models of polarons have only recently been extended to the excited state. Experimental measurements…
The polaron formation is investigated in the intermediate regime of the Holstein model by using an exact diagonalization technique for the one-dimensional infinite lattice. The numerical results for the electron and phonon propagators are…
Small polaron behavior in a two dimensional honeycomb net is studied by applying the strong coupling perturbative method to the Holstein molecular crystal model. We find that small optical polarons can be mobile also if the electrons are…
We propose a quantum simulation of small-polaron physics using a one-dimensional system of trapped ions acted upon by off-resonant standing waves. This system, envisioned as an array of microtraps, in the single-excitation case allows the…
We calculate the properties of an acoustic polaron in three dimensions in thermal equilibrium at a given low temperature using the path integral Monte Carlo method. The specialized numerical method used is described in full details, thus…
The formation of polarons due to the interaction between charge carriers and the crystal lattice has been proposed to have wide-ranging effects on charge carrier dynamics in lead--halide perovskites (LHPs). The hypothesis underlying many of…
We study the quantum dynamics of small polaron formation and polaron transport through finite quantum structures in the framework of the one-dimensional Holstein model with site-dependent potentials and interactions. Combining Lanczos…
A new variational technique is developed to investigate the polaronic features of the Holstein Molecular Crystal Model. It is based on a linear superposition of Bloch states that describe large and small polaron wave functions. It is shown…
We use first-principles computational methods to examine hole trapping in organic molecular crystals. We present a computational scheme based on the tuning of the fraction of exact exchange in hybrid density functional theory to eliminate…
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,…
Materials containing high densities of exceptionally displaceable ions (e.g. perovskites) have extremely large ratios of their static to high-frequency dielectric constants, > 2. Large polarons form in such materials as their electronic…
In polar semiconductors and oxides, the long-range nature of the electron-phonon (\textit{e}-ph) interaction is a bottleneck to compute charge transport from first principles. Here, we develop an efficient ab initio scheme to compute and…
The photon-induced process of electron-positron pair creation in a strong homogeneous magnetic field, provided that the polarization of particles is arbitrary, has been considered. The polarization of a photon is described in terms of the…
We present a theoretical framework to describe polarons from first principles within a many-body Green's function formalism. Starting from a general electron-phonon Hamiltonian, we derive a self-consistent Dyson equation in which the…
Polarons are composite quasiparticles comprising electronic charge carriers taken together with the alterations they induce in surrounding condensed matter. Strong-coupling polarons form when electronic charge carriers become self-trapped:…
We study numerically self-trapped (polaron) states of quasiparticles (electrons, holes or excitons) in a deformable nanotube formed by a hexagonal lattice, wrapped into a cylinder (carbon- and boron nitride-type nanotube structures). We…