Related papers: Polarons from first principles, without supercells
Understanding electronic interactions in high-temperature superconductors is an outstanding challenge. In the widely studied cuprate materials, experimental evidence points to strong electron-phonon ($e$-ph) coupling and broad photoemission…
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…
From ultraviolet to mid-infrared region, light-matter interaction mechanisms in semiconductors progressively shift from electronic transitions to phononic resonances and are affected by temperature. Here, we present a parallel…
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…
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…
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 obtain analytical expressions for the large- and small-radius polarons on the one-dimensional lattice in the TBA approximation. The equations of motion for this model are treated classically for the oscillator subsystem, while a quantum…
By sculpting the magnetic field applied to magneto-acoustic materials, phonons can be used for information processing. Using a combination of analytic and numerical techniques, we demonstrate designs for diodes (isolators) and transistors…
We develop an exact formalism for performing first-principles calculations for insulators at fixed electric polarization. As shown by Sai, Rabe, and Vanderbilt (SRV) [N. Sai, K. M. Rabe, and D. Vanderbilt, Phys. Rev. B {\bf 66}, 104108…
In this paper we develop a semi-analytical perturbation-theory approach to the calculation of the energy levels (binding energies) and wave functions of excitons in phosphorene. Our method gives both the exciton wave function in real and…
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…
Electron-phonon ($e$-ph) interactions are key to understanding the dynamics of electrons in materials, and can be modeled accurately from first-principles. However, when electrons and holes form Coulomb-bound states (excitons), quantifying…
Confinement processes arranging small polarons into insulating periodic structures above certain conversion tempereture are considered. Vibronic (Jahn-Teller) polarons associating inherent electric & magnetic dipoles coupled to external…
We develop a method for calculating the electron-phonon vertex in polar semiconductors and insulators from first principles. The present formalism generalizes the Fr\"ohlich vertex to the case of anisotropic materials and multiple phonon…
The anharmonic contribution to phonon lifetime and its temperature dependence is calculated from first principle in C, Si and Ge using third-order density-functional perturbation theory. Good agreement with available experimental data is…
We propose a macroscopic theory of optical phonons, Fr{\"o}hlich polarons, and exciton-polarons in two-dimensional (2D) polar crystalline monolayers. Our theory extends the classical macroscopic formulation of the electron-phonon problem in…
Following a resurgence of interest in dilute superconductivity in polar semiconductors, we perform a variational calculation to probe the existence of Fr{\"o}hlich bipolarons in these materials. Our solution is capable of interpolating…
Thermoelectrics are a promising class of materials for renewable energy owing to their capability to generate electricity from waste heat, with their performance being governed by a competition between charge and thermal transport. A…
We propose a linear-combination-of-pseudo-atomic-orbitals scheme for a finite electric field method based on the modern theory of polarization. We derive the matrix elements of the effective potential for the field and the corresponding…
Excitons are neutral excitations that are composed of electrons and holes bound together by their attractive Coulomb interaction. The electron and the hole forming the exciton also interact with the underlying atomic lattice, and this…