Related papers: Variational first-principles approach to self-trap…
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…
The electronic structure of condensed matter can be significantly affected by the electron-phonon interaction, leading to important phenomena such as electrical resistance, superconductivity or the formation of polarons. This interaction is…
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…
We study here polaron (soliton) states of electrons or holes in a model describing carbon-type nanotubes. In the Hamiltonian of the system we take into account the electron-phonon interaction that arises from the deformation dependencies of…
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,…
Using the Feynman path-integral formalism we study the polaron effects in quantum wires above a liquid helium film. The electron interacts with two-dimensional (2D) surface phonons, i.e. ripplons, and is confined in one dimension (1D) by an…
Charge trapping and formation of polarons is a pervasive phenomenon in transition metal oxide compounds, in particular at the surface, affecting fundamental physical properties and functionalities of the hosting materials. Here we…
A model describing the low density carrier state in an organic single crystal FET with high-$\kappa$ gate dielectrics is studied. The interplay between charge carrier coupling with inter-molecular vibrations in the bulk of the organic…
Predicting the electrical properties of organic molecular crystals (OMCs) is challenging due to their complex crystal structures and electron-phonon (e-ph) interactions. Charge transport in OMCs is conventionally categorized into two…
We extend Merrifield's Variational Ansatz in the variational band theory of polarons to cover a frame of two electronic bands mixed by an Einstein phonon. The Hamiltonian is composed of the local and hopping energy terms, the vibrational…
Electronic states in a crystal can localize due to strong electron-phonon (e-ph) interactions, forming so-called small polarons. Methods to predict the formation and energetics of small polarons are either computationally costly or not…
Recent development of theoretical method for dissipative quantum transport have achieved notable progresses in the weak or strong electron-phonon coupling regime. However, a generalized theory for dissipative quantum transport at arbitrary…
Starting from recent advances in the first-principles modeling of polarons, variational polaron equations in the strong-coupling adiabatic approximation are formulated in Bloch space. In this framework, polaron formation energy as well as…
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…
Electron-phonon coupling, diagonal in a real space formulation, leads to polaron paradigm of smoothly varying properties. However, fundamental changes, namely the singular behavior of polarons, occur if non-diagonal pairing is involved into…
A single electron in one dimensional lattice is considered within the framework of extended Holstein model at strong-coupling limit. Disordered density-displacement type electron-phonon interaction is proposed. Basic parameters of small…
We develop a formalism and a computational method to study polarons in insulators and semi-conductors from first principles. Unlike in standard calculations requiring large supercells, we solve a secular equation involving phonons and…
When an excess charge carrier is added to a semiconducting polymer chain, it is well known that the carrier may self-trap into a polaronic state accompanied by a bond length adjustment pattern. A different mechanism of self-localization is…
The polaron binding energy and effective mass in a degenerate polar gas is calculated in the fractional-dimensional approach under plasmon pole approximation.The effect of carrier densities on the static and dynamic screening correction of…
By considering a metal/polymer/metal structure within a tight-binding one-dimensional model, we have investigated the polaron formation in the presence of an electric field. When a sufficient voltage bias is applied to one of the metal…