Related papers: Variational first-principles approach to self-trap…
We consider a semiconductor polymer chain coupled to a single electromagnetic mode in a cavity. The excitations of the chain have a mixed exciton-photon character and are described as polaritons. Polaritons are coupled to the lattice by the…
First-principles calculations of electron interactions in materials have seen rapid progress in recent years, with electron-phonon (e-ph) interactions being a prime example. However, these techniques use large matrices encoding the…
We present the first order self-energy correction to the linear response coefficients of polaronic systems within the truncated phase space approach developed by the present authors. Due to the system-bath coupling, the external pertubation…
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…
We study the quantum dynamics of small polaron formation and polaron transport through finite quantum structures in the framework of the one-dimensional Holstein model with site-dependent potentials and interactions. Combining Lanczos…
We develop a consistent theory of the interlayer exciton-polaron formed in atomically-thin bilayers. Coulomb attraction between an electron and a hole situated in the different layers results in their flexural deformation and provides an…
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,…
We propose a mechanism of energy relaxation for carriers confined in a non-polar quantum dot surrounded by an amorphous polar environment. The carrier transitions are due to their interaction with the oscillating electric field induced by…
Polarons - fermionic charge carriers bearing a strong companion lattice deformation - exhibit a natural tendency for self-localization due to the recursive interaction between electrons and the lattice. While polarons are ubiquitous in…
We review basic theoretical concepts and developments regarding the local and itinerant properties of off-center vibronic polarons in crystals. These include the electron self-trapping and the local rotation of the species on a square…
Spin-phonon coupling and its efficacy in inducing multiple topological phase transitions in a frustrated kagome antiferromagnet have been rare in literature. To this end, we study the ramifications of invoking optical phonons in such a…
We present a minimal model of charge transport in hybrid perovskites, which provides an intuitive explanation for the recently proposed formation of ferroelectric large polarons. We demonstrate that short-ranged charge--rotor interactions…
Phonon-assisted tunneling plays a crucial role for electronic device performance and even more so with future size down-scaling. We show how one can include this effect in large-scale first-principles calculations using a single "special…
Small polaron behavior in a two dimensional honeycomb net is studied by applying the strong coupling perturbative method to the Holstein molecular crystal model. We find that small optical polarons can be mobile also if the electrons are…
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 scattering of electrons on impurities with internal degrees of freedom is bound to produce the signatures of the scatterer's own dynamics and results in nontrivial electronic transport properties. Previous studies of polaronic…
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…
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 electronic transport behaviour of materials determines their suitability for technological applications. We develop an efficient method for calculating carrier scattering rates of solid-state semiconductors and insulators from first…
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…