Related papers: Coherent and Dynamic Small Polaron Delocalization …
We explore polaronic quantum transport in three-dimensional models of disordered organic crystals with strong coupling between electronic and vibrational degrees of freedom. By studying the polaron dynamics in a static disorder environment,…
We study, at zero temperature, the dynamics of a single electron in a Holstein model augmented by site-diagonal, binary-alloy type disorder. The average over the phonon vacuum and the alloy configurations is performed within a generalized…
We study the effect of dynamical Holstein phonons on the physics of the Hubbard model at small doping using the dynamical cluster approximation on a $2\times2$ cluster. Non-local antiferromagnetic correlations are found to significantly…
Small polarons (SPs) are known to exist in most important transition metal oxides (TMOs); however, the nature of small polaron formation remains enigmatic, and a fundamental understanding of how SPs impact the intrinsic electronic structure…
We present a density functional theory (DFT) based supercell approach for modeling small polarons with proper account for the long-range elastic response of the material. Our analysis of the supercell dependence of the polaron properties…
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…
We calculate the low temperature properties of an acoustic polaron in three dimensions in thermal equilibrium at a given temperature using a specialized path integral Monte Carlo method. In particular we find numerical evidence that the…
Polaron formation following optical absorption is a key process that defines the photophysical properties of many semiconducting transition metal oxides, which comprise an important class of materials with potential optoelectronic and…
The long carrier lifetime and defect tolerance in metal halide perovskites (MHPs) are major contributors to the superb performance of MHP optoelectronic devices. Large polarons were reported to be responsible for the long carrier lifetime.…
Harnessing electronic excitations involving coherent coupling to bosonic modes is essential for the design and control of emergent phenomena in quantum materials [1]. In situations where charge carriers induce a lattice distortion due to…
The Holstein Molecular Crystal Model is investigated by a strong coupling perturbative method which, unlike the standard Lang-Firsov approach, accounts for retardation effects due to the spreading of the polaron size. The effective mass is…
The coherent dynamics of a Holstein polaron in strong electric fields is considered under different regimes. Using analytical and numerical analysis, we show that even for small hopping constant and weak electron-phonon interaction, the…
A comprehensive picture of polaron and bipolaron physics is essential to understand the optical absorption spectrum in many materials with electron-phonon interactions. In particular, the finite-temperature properties are of interest since…
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…
Numerical modeling is used to investigate the dynamics of a polaron in a chain with small random Langevin-like perturbations which imitate the environmental temperature $T$ and under the influence of a constant electric field. In the…
We consider a spin Hamiltonian describing $d$-$d$ exchange interactions between localized spins $d$ of a finite antiferromagnet as well as $p$-$d$ interactions between a conducting hole ($p$) and localized spins. The spin Hamiltonian is…
The cubic perovsike strontium titanate SrTiO$_3$ (STO) is one of the most studied, polarizable transition metal oxides. When excess charge is introduced to this material, e.g., through doping or atomic defects, STO tends to host polarons:…
The electronic and magneto transport properties of reduced anatase TiO2 epitaxial thin films are analyzed considering various polaronic effects. Unexpectedly, with increasing carrier concentration, the mobility increases, which rarely…
Understanding electronic interactions in high-temperature superconductors is an outstanding challenge. In the widely studied cuprate materials, experimental evidence points to strong electron-phonon ($e$-ph) coupling and broad photoemission…
The question whether excess electrons in SrTiO3 form free or trapped carriers is a crucial aspect for the electronic properties of this important material. This fundamental ambiguity prevents a consistent interpretation of the puzzling…