Related papers: Facile ab initio approach for self-localized polar…
he formation of the optical polaron and bipolaron in two-dimensional (2D) systems are studied in the intermediate electron-phonon coupling regime. The total energies of 2D polaron and bipolaron are calculated by using the Buimistrov-Pekar…
Charge carriers in organic semiconductors form polarons, which are self-localized states stabilized by interactions with their environment. Using a dielectric-stabilized tight-binding model parameterized from first-principles calculations,…
The interaction between electrons and lattice vibrations determines key physical properties of materials, including their electrical and heat transport, excited electron dynamics, phase transitions, and superconductivity. We present a new…
Structural phase transitions and soft phonon modes pose a longstanding challenge to computing electron-phonon (e-ph) interactions in strongly anharmonic crystals. Here we develop a first-principles approach to compute e-ph scattering and…
The energetics and transport properties of the polaron in the anisotropic surface over liquid helium are investigated. The localization radii and the energy of the ground and excited states are calculated using the variational method within…
In this study, we investigate the formation of electron and hole small polarons in the prototypical ferroelectric material BaTiO3, with a focus on their interaction with ferroelectric distortive fields. To accurately describe the…
In this paper we discuss the electronic kinetic energy in the ground state of the Holstein Hamiltonian in one space dimension using the Global-Local variational method together with perturbation theory at weak and strong coupling. The…
A theory for an electron affinity of ionic clusters is proposed both in a quasiclassical approach and with quantization of a polarization electric field in a nanoparticle. An interaction of an electron with longitudinal optical phonons in…
This article reviews recent theoretical developments in the ab initio study of polarons in materials. The polaron is an emergent quasiparticle that arises from the interaction between electrons and phonons in solids, and consists of an…
We discuss polaron formation in disordered electron-phonon systems.
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…
We study the formation of spontaneous spin polarization in inhomogeneous electron systems with pair interaction localized in a small region that is not separated by a barrier from surrounding gas of non-interacting electrons. Such a system…
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…
Controlling the effects of photoexcited polarons in transition metal oxides can enable the long timescale charge separation necessary for renewable energy applications as well as controlling new quantum phases through dynamically tunable…
We obtain analytical expressions for the large- and small-radius polarons on the one-dimensional lattice in the TBA approximation. The equations of motion for this model are treated classically for the oscillator subsystem, while a quantum…
A new method for calculations of electron-positron pair-creation probabilities in low-energy heavy-ion collisions is developed. The approach is based on the propagation of all one-electron states via the numerical solving of the…
Polarons are quasiparticles formed as a result of lattice distortions induced by charge carriers. The single-electron Holstein model captures the fundamentals of single polaron physics. We examine the power of the exponential ansatz for the…
Polarons are composite quasiparticles formed by excess charges and the accompanying lattice distortions in solids, and play a critical role in transport, optical, and catalytic properties of semiconductors and insulators. The standard…
The influence of next-nearest neighbor electron hopping, $t^{\prime}$, on the polaron and bipolaron formation in a square Hubbard-Holstein model is investigated within a variational approach. The results for electron-phonon and…
We introduce a scalable, translationally invariant variational theory for ab initio polarons that remains applicable across coupling regimes without resorting to supercells. Our approach combines a momentum-projected Toyozawa-type…