Wolf Gero Schmidt

TL;DR: In this paper, the authors investigated the functionalization of the Si(001) surface by pyrrole and polypyrrole by means of first-principles pseudopotential calculations.

TL;DR: In this article, the influence of electronic many-body interactions, spin-orbit coupling, and thermal lattice vibrations on the electronic structure of lithium niobate is calculated from first principles, and a realistic frozen-lattice band gap of about 5.9 eV is obtained by combining hybrid density functional theory with the QSGW0 scheme.

TL;DR: Integrated over all phonon modes, the results indicate a vibrational correction of the electronic band gap of 0.41 eV at 0 K, which is in excellent agreement with the extrapolated temperature-dependent measurements.

TL;DR: The current density in molecular wires connected to contacts is investigated within the nonequilibrium Green's function formalism combined with the Landauer approach and it is found that substitutional functional groups mainly shift the molecular levels and retain characteristic transport channels, while a significant change of electronic pathways and conductance is induced by hetero‐aromaticity.

TL;DR: In this paper, the effect of ferroelectric poling on the adsorption characteristics of water at lithium niobate surfaces is investigated by ab initio calculations, and the adsorship configuration and energy are determined as a function of the surface coverage on both the positive and negative (0001) surfaces.