Related papers: Metastable Multi-centered Polarons in BiVO$_{4}$
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…
Starting from the shell structure in atoms and the significant correlation within electron pairs, we distinguish the exchange-correlation effects between two electrons of opposite spins occupying the same orbital from the average…
The polaron is the archetypal example of a quasiparticle emerging from the interaction between fermionic and bosonic fields in quantum field theory. In crystalline solids, polarons are formed when electrons and holes become dressed by the…
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…
Antimony Selenide (Sb$_2$Se$_3$) is an attractive candidate of photovoltaics with not yet satisfying efficiency. Beside defects, polaron formation originated from lattice distortion was proposed to account for trapping free carriers, and…
Polarons are entities of excess electrons dressed with local response of lattices, whose atomic-scale characterization is essential for understanding the many body physics arising from the electron-lattice entanglement, but yet difficult to…
Conjugated polymers exhibit unique spin-dependent phenomena arising from weak yet critical hyperfine interactions. Understanding these spin effects, particularly the spin-dependent formation and decay of correlated spin pairs, is important…
BiVO$_4$ is a promising photocatalyst for efficient water oxidation, with surface reactivity determined by the structure of active catalytic sites. Surface oxidation in the presence of oxygen vacancies induces electron localization,…
Organic semiconductors have the remarkable property that their optical excitation not only generates charge-neutral electron-hole pairs (excitons) but also charge-separated polaron pairs with high yield. The microscopic mechanisms…
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…
In this work we provide a comprehensive review of theoretical and experimental studies of the properties of polarons formed by mobile impurities strongly interacting with quantum many-body systems. We present a unified perspective on the…
We use ab initio total-energy calculations to predict the existence of polarons in semiconducting carbon nanotubes (CNTs). We find that the CNTs' band edge energies vary linearly and the elastic energy increases quadratically with both…
The electron self-interaction problem in density functional theory affects the accurate modeling of polarons, particularly their localization and formation energy. Charged and neutral density functional formulations have been developed to…
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…
In materials with strong electron-phonon ($e$-ph) interactions, the electrons carry a phonon cloud during their motion, forming quasiparticles known as polarons. Predicting charge transport and its temperature dependence in the polaron…
Electron-boson coupling is central to a comprehensive understanding of the diverse physical phenomena emerging from many-body interactions. Yet less attention has been paid to how plasmons, collective bosonic modes of electron density…
Strong light-matter coupling gives rise to polaritons - hybrid excitations whose mixed photonic and matter character enables control over optical, electronic and chemical properties. This Feature Article surveys the main architectures…
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…
Small polaron formation is dominant across a range of condensed matter systems. Small polarons are usually studied in terms of ground-state transport and thermal fluctuations, but small polarons can also be created impulsively by…
Transition metal oxides such as \ce{BiVO4} are promising materials as photoelectrodes in solar-to-fuel conversion applications. However, their performance is limited by the low carrier mobility (especially electron mobility) due to the…