Related papers: Variational first-principles approach to self-trap…
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…
Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive…
Polarons, which arise from the self-trapping interaction between electrons and lattice distortions in a solid, have been known and extensively investigated for nearly a century. Nevertheless, the study of polarons continues to be an active…
The ground state of the Holstein molecular crystal model in one dimension is studied using the Global-Local variational method, analyzing in particular the total energy, kinetic energy, phonon energy, and interaction energy over a broad…
We present the first approximation free diagrammatic Monte Carlo study of a lattice polaron interacting with an acoustic phonon branch through the deformation potential. Weak and strong coupling regimes are separated by a self-trapping…
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 developed a theory of charge transport in a system of non-interacting polarons. The theory was conducted to a compact relation through a nonperturbative method based on electron-phonon Hamiltonian. The derived final result represents…
We consider a condensate of exciton-polaritons in a diluted magnetic semiconductor microcavity. Such system may exhibit magnetic self-trapping in the case of sufficiently strong coupling between polaritons and magnetic ions embedded in the…
We develop an exact computational method based on numerical X-propagators for solving polaron models with arbitrary nonlinear couplings of local vibration modes to the electron density and magnitude of the hopping amplitude. Our approach…
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…
A conduction electron (or hole) together with its self-induced polarisation in a polar semiconductor or an ionic crystal forms a quasi-particle, which is called a polaron. The polaron concept is of interest, not only because it describes…
A new variational technique is developed to investigate the polaronic features of the Holstein Molecular Crystal Model. It is based on a linear superposition of Bloch states that describe large and small polaron wave functions. It is shown…
Using a semiclassical continuum model of an electron in a deformable molecular crystal, some properties of multicomponent generalizations of the polaron--``vector polarons''-- are elucidated. Analytical solutions for the case of two…
Charge carriers in organic semiconductors form polarons, which are self-localized states stabilized by interactions with their environment. Using a dielectric-stabilized tight-binding model parameterized from first-principles calculations,…
Magnetic resonance methods offer a unique chance for in-depth study of conductive organic material systems, not only accounts for number of charge carriers, but also allows manipulations of spin dynamics of particles. Here we present a…
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,…
Lattice vibrations in materials induce perturbations on the electron dynamics in the form of long-range (dipole and quadrupole) and short-range (octopole and higher) potentials. The dipole Fr\"ohlich term can be included in current…
We have developed a new self-consistent scheme of generating variational basis based on the exactdiagonalization, which can be applied efficiently to various types of electron-phonon systems. This scheme is quite general and brings down the…
Selftrapping has been traditionally studied on the assumption that quasiparticles interact with harmonic phonons and that this interaction is linear in the displacement of the phonon. To complement recent semiclassical studies of…
Lead halide perovskite semiconductors are soft, polar, materials. The strong driving force for polaron formation (the dielectric electron-phonon coupling) is balanced by the light band effective-masses, leading to a strongly-interacting…