相关论文: Polarons from first principles, without supercells
We employ a combination of pseudopotential and all-electron density functional calculations, to relate the structure of defects in supercells to the isomer shifts and quadrupole splittings observed in M\"ossbauer spectroscopy experiments.…
Calculations combining first-principles electron-phonon ($e$-ph) interactions with the Boltzmann equation enable studies of ultrafast carrier and phonon dynamics. However, in materials with weak Coulomb screening, electrons and holes form…
We develop a first-principles many-body framework to describe the dynamics of photocarriers and phonons in semiconductors following ultrafast excitation. Our approach incorporates explicit ab initio light-matter coupling and…
We present a microscopic, parameter-free approach for computing the photoluminescence spectra of a single semiconductor nanocrystal. The method derives exciton-phonon coupling directly from the semi-empirical pseudopotential framework and…
The ab initio Bethe-Salpeter equation (BSE) approach, an established method for the study of excitons in materials, is typically solved in a limit where only static screening from electrons is captured. Here, we generalize this framework to…
Polarons are quasiparticles formed as a result of lattice distortions induced by charge carriers. The single-electron Holstein model captures the fundamentals of single polaron physics. We examine the power of the exponential ansatz for the…
We have combined the Boltzmann transport equation with an {\it ab initio} approach to compute the thermoelectric coefficients of semiconductors. Electron-phonon, ionized impurity, and electron-plasmon scattering rates have been taken into…
Polarons are crucial for charge transport in semiconductors, significantly impacting material properties and device performance. The dynamics of small polarons can be investigated using first-principles molecular dynamics (FPMD). However,…
This article presents a systematic theoretical enquiry concerning the conceptual foundations and the nature of phonon-mediated electron-electron interactions. Starting from the fundamental many-body Hamiltonian, we propose a simple scheme…
The dynamics of a mobile quantum impurity in a degenerate Fermi system is a fundamental problem in many-body physics. The interest in this field has been renewed due to recent ground-breaking experiments with ultra-cold Fermi gases. Optical…
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…
Although plasmons and phonons are the collective excitations that govern the low-energy physics of doped semiconductors, their nonadiabatic hybridization and mutual screening have not been studied from first principles. We achieve this goal…
Polar optical phonons are studied in the framework of the dielectric continuum approach for a prototypical quantum-dot/quantum-well (QD/QW) heterostructure, including the derivation of the electron-phonon interaction Hamiltonian and a…
In this work, we present a theoretical study of polaron states in a double quantum dot system. We present realistic calculations which combine 8 band \kp model, configuration interaction approach and collective modes method. We investigate…
The goal to describe plutonium phases from ``first principles'' calculation methods is complicated by the problem of 5f-electrons localization. While for early actinides (Th, U,Np) standard DFT (Density Functional Theory) description with…
The effect of the electron-phonon interaction on magnetization relaxation is studied within the framework of first-principles scattering theory for Fe, Co, and Ni by displacing atoms in the scattering region randomly with a thermal…
We report on the linear and nonlinear optical response of metamaterials evoked by first and second order multipoles. The analytical ground on which our approach bases permits for new insights into the functionality of metamaterials. For the…
A single electron in one dimensional lattice is considered within the framework of extended Holstein model at strong-coupling limit. Disordered density-displacement type electron-phonon interaction is proposed. Basic parameters of small…
We use analytic techniques and the dynamical mean field method to study the crossover from fermi liquid to polaron behavior in models of electrons interacting with dispersionless classical phonons.
Optimized light-matter coupling in semiconductor nanostructures is a key to understand their optical properties and can be enabled by advanced fabrication techniques. Using in-situ electron beam lithography combined with a low-temperature…