Related papers: Variational first-principles approach to self-trap…
Electron-phonon coupling is a key interaction that governs diverse physical processes such as carrier transport, superconductivity, and optical absorption. Calculating such interactions from first-principles with methods beyond…
Due to solvation, excess charge carriers on 1d semiconductor nanostructures immersed in polar solvents undergo self-localization into polaronic states. Using a simplified theoretical model for small-diameter structures, we study…
The monolayer of black phosphorous, or phosphorene, has recently emerged as a new 2D semiconductor with intriguing highly anisotropic transport properties. Existing calculations of its intrinsic phonon-limited electronic transport…
Polarons, that is, charge carriers correlated with lattice deformations, are ubiquitous quasiparticles in semiconductors, and play an important role in electrical conductivity. To date most theoretical studies of so-called large polarons,…
Conjugated polymers exhibit unique spin-dependent phenomena arising from weak yet critical hyperfine interactions. Understanding these spin effects, particularly the spin-dependent formation and decay of correlated spin pairs, is important…
We describe a variational method to solve the Holstein model for an electron coupled to dynamical, quantum phonons on an infinite lattice. The variational space can be systematically expanded to achieve high accuracy with modest…
The Holstein Molecular Crystal Model is investigated by a strong coupling perturbative method which, unlike the standard Lang-Firsov approach, accounts for retardation effects due to the spreading of the polaron size. The effective mass is…
We present polaron effective masses and selected polaron band structures of the Holstein molecular crystal model in 1-D as computed by the Global-Local variational method over a wide range of parameters. These results are augmented and…
We study the complete extended Hubbard-Holstein Hamiltonian on a four-site chain with equally spaced sites, with spacing-dependent electronic interaction parameters evaluated in terms of Wannier functions built from Gaussian atomic…
We develop a microscopic theoryof the trion polaron: a bound state of two electrons and one hole, dressed by longitudinal optical (LO) phonons. Starting from the Frohlich Hamiltonian, which describes the interaction of charged particles…
Chiral phonons offer a route to transfer angular momentum without relying on magnetic order, but their electronic response in metals remains poorly understood from perspectives beyond spin-based scenarios. Using first-principles…
We theoretically study the effects of strong magnetoelastic coupling on the transport properties of magnetic insulators. We develop a Boltzmann transport theory for the mixed magnon-phonon modes (magnon polarons) and determine transport…
First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…
The effect of a solid-vacuum interface on the properties of a strongly coupled electron-phonon system is analyzed using dynamical mean-field theory to solve the Holstein model in a semi-infinite cubic lattice. Polaron formation is found to…
A method for the study of the electronic transport in strongly coupled electron-phonon systems is formalized and applied to a model of polyyne chains biased through metallic Au leads. We derive a stationary non equilibrium polaronic theory…
In polar semiconductors and oxides, the long-range nature of the electron-phonon (\textit{e}-ph) interaction is a bottleneck to compute charge transport from first principles. Here, we develop an efficient ab initio scheme to compute and…
The optical conductivity of charge carriers coupled to quantum phonons is studied in the framework of the one-dimensional spinless Holstein model. For one electron, variational diagonalisation yields exact results in the thermodynamic…
A polaron is an electron interacting with a polar crystal, which is able to form a bound state by using the distortions of the crystal induced by its own density of charge. In this paper we derive Pekar's famous continuous model for…
Understanding the fundamental properties that dictate photoexcited polarons in materials is critical to tuning their properties. Theoretical models of polarons have only recently been extended to the excited state. Experimental measurements…
We study Holstein polarons in three-dimensional anisotropic materials. Using a variational exact diagonalization technique we provide highly accurate results for the polaron mass and polaron radius. With these data we discuss the…