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From electronic structure calculations, we find that carriers injected into dangling-bond atomic wires on the Si(001) surface will self-trap to form localised polaron states. The self-trapping distortion takes the form of a local…
The intrinsic metastable crystal structure of the cuprates results in local dynamical lattice instabilities, strongly coupled to the density fluctuations of the charge carriers. They acquire in this way simultaneously both, delocalized and…
Large-bipolaron superconductivity is plausible with carrier densities well below those of conventional metals. Bipolarons form when carriers self-trap in pairs. Coherently moving large-bipolarons require extremely large ratios of static to…
By combining first principles calculations and experimental XPS measurements, we investigate the electronic structure of potential Li-ion battery cathode materials LiMPO4 (M=Mn,Fe,Co,Ni) to uncover the underlying mechanisms that determine…
Tensile stress relaxation is combined with transmission electron microscopy to reveal dramatic changes in dislocation structure and sub structure in pure alpha iron as a result of the effects of dissolved hydrogen. We find that hydrogen…
In polarizable materials, electronic charge carriers interact with the surrounding ions, leading to quasiparticle behaviour. The resulting polarons play a central role in many materials properties including electrical transport, optical…
The behavior of charge carriers in polar materials is governed by electron-phonon interactions, which affect their mobilities via phonon scattering and may localize carriers into self-induced deformation fields, forming self-trapped…
We develop a new three-dimensional multiparticle Monte Carlo ({\it 3DmpMC}) approach in order to study the hopping charge transport in disordered organic molecular media. The approach is applied here to study the charge transport across an…
Olivine-type LiFePO$_{4}$ is widely considered as a candidate for Li-ion battery electrodes, yet its applicability in the pristine state is limited due to poor ionic and electronic conduction. Doping can be employed to enhance the…
We study the quantum dynamics of a strongly correlated electron pair in a one-dimensional lattice, focusing on the occurrence of local dissociation/pairing mechanisms induced by a site energy defect. To this end, we simulate the time…
We derive an effective cluster model to address the transport properties of mutually interacting small polarons. We propose a decoupling scheme where the hopping dynamics of any given particle is determined by separating out explicitly the…
The microscopic origin of slow carrier cooling in lead-halide perovskites remains debated, and has direct implications for applications. Slow carrier cooling has been attributed to either polaron formation or a hot-phonon bottleneck effect…
We study the interplay between disorder and light-matter coupling by considering a disordered one-dimensional chain of lossy dipoles coupled to a multimode optical cavity, through a microscopically derived Hamiltonian. Such a system,…
General properties of the hopping transport of charge carriers in amorphous organic and inorganic materials are discussed. We consider the case where the random energy landscape in the materials is strongly spatially correlated. This is a…
We present a minimal model of charge transport in hybrid perovskites, which provides an intuitive explanation for the recently proposed formation of ferroelectric large polarons. We demonstrate that short-ranged charge--rotor interactions…
The transport of deformable particles through porous media underlies a wealth of applications ranging from filtration to oil recovery to the transport and spreading of biological agents. Using direct numerical simulations, we analyze the…
We study the effect of disorder on the particle density evolution in a classical Hamiltonian driven lattice setup. If the disorder is localized within a finite sub-domain of the lattice, the emergence of strong tails in the density…
Localization and dephasing of conduction electrons in a low carrier density ferromagnet due to scattering on magnetic fluctuations is considered. We claim the existence of the "mobility edge", which separates the states with fast diffusion…
In recent years it has become clear that the transport of excitons and charge carriers in molecular systems can be enhanced by coherent coupling with photons, giving rise to the formation of hybrid excitations known as polaritons. Such…
Hyperdoping, overcoming the solubility limit of dopants in a crystalline semiconductor, is a fertile method for the enhancement of the electrical, structural and optical devices' performances and for the exploration of exotic phases such as…