Related papers: Ab Initio Polaron Wave Functions
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…
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…
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…
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…
We consider the one-dimensional Froehlich polaron localized in a symmetric decreasing electric potential. It is known that the non-linear Pekar functional corresponding to our model admits a unique minimizer. In the strong-coupling limit,…
Electronic states in a crystal can localize due to strong electron-phonon (e-ph) interactions, forming so-called small polarons. Methods to predict the formation and energetics of small polarons are either computationally costly or not…
We present a theoretical framework to describe polarons from first principles within a many-body Green's function formalism. Starting from a general electron-phonon Hamiltonian, we derive a self-consistent Dyson equation in which the…
A simple approach to the many-polaron problem for both weak and intermediate electron-phonon coupling and valid for densities much smaller than those typical of metals is presented. Within the model the total energy, the collective modes…
A convergent perturbation method using modified Lang Firsov transformation is developed for a two-site single-polaron system. The method is applicable for the entire range of the electron-phonon coupling strength from the antiadiabatic…
We study a class of polaron-type Hamiltonians with sufficiently regular form factor in the interaction term. We investigate the strong-coupling limit of the model, and prove suitable bounds on the ground state energy as a function of the…
We prove variationally that at weak coupling in one, two, and three dimensions there exist correlated electron-phonon states below the approximate ground states characteristically found by adiabatic polaron theory. Besides differing…
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 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…
A combined experimental and computational methodology for interrogating the phonon contribution to polaron formation in real materials is developed. Using LiF as an example, we show that the recent ab-initio theory of Sio et. al [PRL 122,…
A dynamical mean-field theory of the small polaron problem is presented, which becomes exact in the limit of infinite dimensions. The ground state properties and the one-electron spectral function are obtained for a single electron…
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…
Ab initio calculations of the phonon-induced band structure renormalization are currently based on the perturbative Allen-Heine theory and its many-body generalizations. These approaches are unsuitable to describe materials where electrons…
When a mobile hole is doped into an antiferromagnet, its movement will distort the surrounding magnetic order and yield a magnetic polaron. The resulting complex interplay of spin and charge degrees of freedom gives rise to very rich…
Since Landau's theory, polarons have been understood as quasiparticles in which charges are dressed by the lattice field, yet decades of transport and spectroscopic studies have yielded only static indirect renormalizations. Whether such…
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…