We present computational evidence of polaronic hole trapping and migration in lithium peroxide (Li2O2), a material of interest in lithium-air batteries. We find that the hole forms in the π∗ antibonding molecular orbitals of the peroxide (O2− 2 ) anion, and that this trapped hole induces significant local lattice distortion, forming a polaron. Our study finds migration barriers for the free pol...

Based on the statistical dynamical mean field theory, we investigate, in a generic model for a strongly coupled disordered electron-phonon system, the competition between polaron formation and Anderson localization. The statistical dynamical mean field approximation maps the lattice problem to an ensemble of self-consistently embedded impurity problems. It is a probabilistic approach, focusing ...

We consider the polaron model of the relativistic quantum electrodynamics with a fixed total momentum. We analyze some properties of the ground state energy of the model, and show that the polaron model has a ground state under a condition which includes conditions for an infrared and an ultraviolet cutoff for photon momenta. In particular, we show that the model with zero total momentum, a non...

We compare the role of the three-site terms added to the t-J models in the SU(2) and the Ising cases in the extremely low doping regime, i.e. when a single hole added to the strongly interacting half-filled system becomes a polaron. We show that in the realistic Ising case the threesite terms play a vital role in the polaron movement and should never be neglected unlike in the SU(2) case.

Taking the same trial wave function, the ground-state energy of Fröhlich polaron is investigated by variational method and coherent-state expansion (CSE) one, respectively. Within the accuracy to α2(the electron-phonon coupling constant), both methods can give the same analytic expressions of polaron groundstate energy as the function of electron-phonon coupling constant. We find that the CSE m...

Ladder-type "torsion-free" conducting polymers (e.g., polybenzimidazobenzophenanthroline (BBL)) can outperform "structurally distorted" donor-acceptor polymers (e.g., P(NDI2OD-T2)), in terms of conductivity and thermoelectric power factor. The polaron delocalization length is larger in BBL than in P(NDI2OD-T2), resulting in a higher measured polaron mobility. Structure-function relationships ar...

1.1. Setting of the problem. In this paper we are interested in the dynamics of a strongly coupled polaron. A polaron is a model of an electron in an ionic lattice interacting with its surrounding polarization field. In 1937 Fröhlich [8] proposed a quantum-mechanical Hamiltonian, given in (1.1) below, in order to describe the dynamics of a polaron. In this model the phonon field is treated as a...