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Time- and angle-resolved photoemission spectroscopy (tr-ARPES) constitutes a powerful tool to inspect the dynamics and thermalization of hot carriers. The identification of the processes that drive the dynamics, however, is challenging even for the simplest systems owing to the coexistence of several relaxation mechanisms. Here, we devise a Greens function formalism for predicting the tr-ARPES spectral function and establish the origin of carrier thermalization entirely from first principles. The predictive power of this approach is demonstrated by an excellent agreement with experiments for graphene over time scales ranging from a few tens of femtoseconds up to several picoseconds. Our work provides compelling evidence of a non-equilibrium dynamics dominated by the establishment of a hot-phonon regime.
For the technologically relevant spin Hall effect most theoretical approaches rely on the evaluation of the spin-conductivity tensor. In contrast, for most experimental configurations the generation of spin accumulation at interfaces and surfaces is
The electronic transport behaviour of materials determines their suitability for technological applications. We develop an efficient method for calculating carrier scattering rates of solid-state semiconductors and insulators from first principles in
We present calculations for electronic and magnetic properties of surface states confined by a circular quantum corral built of magnetic adatoms (Fe) on a Cu(111) surface. We show the oscillations of charge and magnetization densities within the corr
First-principles calculations were performed to investigate the ferroelectric properties of barium titanate and bismuth ferrite, as well as phonon dispersion of BaTiO3, using density functional theory and density functional perturbation theory. Resul
An accurate and easily extendable method to deal with lattice dynamics of solids is offered. It is based on first-principles molecular dynamics simulations and provides a consistent way to extract the best possible harmonic - or higher order - potent