Related papers: Polarons from first principles, without supercells
We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables the construction of accurate and computationally efficient…
Polarons - electrons coupled with lattice vibrations - play a key role in the transport and optical properties of many systems of reduced dimension and dimensionality. Their confinement affects drastically the phonon, polaron, bipolaron and…
A first-principles approach for calculating ion separation in solution through two-dimensional (2D) membranes is proposed and applied. Ionic energy profiles across the membrane are obtained first, where solvation effects are simulated…
The interplay of the electron-phonon interaction and of the double and super exchange magnetic effects is analyzed in the $La_{1-x}Ca_xMnO_3$ perovskites with $0<x<0.5$. By using an analytical variational scheme that allows to treat the…
We present an accurate and efficient formulation for the calculation of phonons in real-space Kohn-Sham density functional theory. Specifically, employing a local exchange-correlation functional, norm-conserving pseudopotential in the…
We compute the transient dynamics of phonons in contact with high energy "hot" charge carriers in 12 polar and non-polar semiconductors, using a first-principles Boltzmann transport framework. For most materials, we find that the decay in…
Organic semiconductors have the remarkable property that their optical excitation not only generates charge-neutral electron-hole pairs (excitons) but also charge-separated polaron pairs with high yield. The microscopic mechanisms…
Phonon polaritons (PhPs) in freestanding and supported multilayers (MuLs) of hexagonal boron nitride (hBN) are systematically studied using a macroscopic optical-phonon model. The PhP properties such as confinement, group velocity,…
We present a novel approach to electron-lattice interaction beyond the linear-coupling regime. Based on the solution of a Holstein-Peierls-type model, we derive explicit analytical expressions for the eigenvalue spectrum of the Hamiltonian,…
An ab initio approach to the calculation of excitonic effects in the optical absorption spectra of semiconductors and insulators is formulated. It starts from a quasiparticle bandstructure calculation and is based on the relevant…
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…
We study partial fraction decompositions (PFDs) in several variables using tools from commutative algebra. We give criteria for when a rational function with poles on a hyperplane arrangement has a desirable PFD. Our criteria are obtained…
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…
The ability to use photonic quasiparticles to control electromagnetic energy far below the diffraction limit is a defining paradigm in nanophotonics. An important recent development in this field is the measurement and manipulation of…
Raman spectroscopy is an advantageous method for studying the local structure of materials, but the interpretation of measured spectra is complicated by the presence of oblique phonons in polycrystals of polar materials. Whilst group theory…
Starting from recent advances in the first-principles modeling of polarons, variational polaron equations in the strong-coupling adiabatic approximation are formulated in Bloch space. In this framework, polaron formation energy as well as…
We consider the polaron dynamics driven by Frohlich type, long wavelength dominated electron-phonon interaction, for three different semi-metals: single and bilayer graphene, and semi-Dirac, all grown on polar substrates such as, SiC or…
The polaron features of the one-dimensional Holstein Molecular Crystal Model are investigated by improving a variational method introduced recently and based on a linear superposition of Bloch states that describe large and small polaron…
We present a first-principles framework to investigate the electron scattering channels and transport properties for polar material by combining the exact solution of linearized electron-phonon (e-ph) Boltzmann transport equation in its…
In the present study we revise the possible polaron contribution to the charge and energy transfer over long distances in biomolecules like DNA. The harmonic and the simple inharmonic ($U(x) = x^2/2 - \beta x^3/3$) lattices are considered.…