Related papers: Facile ab initio approach for self-localized polar…
In materials with strong electron-phonon (e-ph) interactions, charge carriers can distort the surrounding lattice and become trapped, forming self-localized (small) polarons. We recently developed an ab initio approach based on canonical…
Small polarons remain a significant bottleneck in the realization of efficient devices using transition metal oxides. Routes to engineer small polaron coupling to electronic states and lattice modes to control carrier localization remain…
We develop a theoretical and computational framework to study polarons in semiconductors and insulators from first principles. Our approach provides the formation energy, excitation energy, and wavefunction of both electron and hole…
In a solid, electrons can be scattered both by phonons and other electrons. First proposed by Landau, scattering by phonons can lead to a composite entity called a polaron, in which a lattice distortion traps an itinerant electron (or hole)…
We introduce a variational wave-function to study the polaron formation when the electronic transfer integral depends on the relative displacement between nearest-neighbor sites giving rise to a non-local electron-phonon coupling with…
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…
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 formation of polarons is a pervasive phenomenon in transition metal oxide compounds, with a strong impact on the physical properties and functionalities of the hosting materials. In its original formulation the polaron problem considers…
Exact diagonalization calculations show a continuous transition from delocalized to small polaron behavior as a function of intersite electron-lattice coupling. A transition, found previously at Hartree-Fock level [Yonemitsu et al., Phys.…
The Rice-Sneddon model for BaBiO$_3$ is a nice model Hamiltonian for considering the properties of polarons and bipolarons in a three-dimensional oxide crystal. We use exact diagonalization methods on finite samples to study the stability…
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…
In this work we demonstrate that accurate ground state wave functions may be constructed for polarons in a fully ab initio setting across the wide range of couplings associated with both the large and small polaron limits. We present a…
We investigate the conditions leading to polaron formation for a single electron interacting with dispersionless optical phonons within the Holstein and the Su-Schrieffer-Heeger models. Both from analytic perturbation theory and exact…
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…
The formation of a polaron quasiparticle from a bare electron is studied in the framework of the Holstein model of electron-phonon coupling. Using Schr\"{o}dinger's formalism, we calculate the time evolution of the distribution of the…
We investigate polaron formation in a many-electron system in the presence of a local repulsion sufficiently strong to prevent local-bipolaron formation. Specifically, we consider a Hubbard-Holstein model of interacting electrons coupled to…
We present a novel theory of charge-carrier mobilities in organic molecular crystals of high purity. Our approach is based on Holstein's original concept of small-polaron bands but generalized with respect to the inclusion of nonlocal…
We investigate the polarons formed by immersing a spinor impurity in a ferromagnetic state of $F=1$ spinor Bose-Einstein condensate. The ground state energies and effective masses of the polarons are calculated in both weak-coupling regime…
Using long C_{N}H_{2} conjugated carbon chains with the polyynic structure as prototypical examples of one-dimensional (1D) semiconductors, we discuss self-localization of excess charge carriers into 1D large polarons in the presence of the…
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…