252 citations · 561 across the 44 of their papers we have counts for
10 papers · 1 filter
Work-function modification of PEG(thiol) adsorbed on the Au(111) surface: A first-principles study
Jongmin Kim, Andris Gulans, Claudia Draxl
The possibility of modifying the work function of electrodes is important for optimizing the energy barriers for charge-injection (extraction) at the interface to an organic materi…
Photoemission Signatures of Non-Equilibrium Carrier Dynamics from First Principles
Fabio Caruso, Dino Novko, Claudia Draxl
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 pro…
Maximally localized Wannier functions within the (L)APW+LO method
Sebastian Tillack, Andris Gulans, Claudia Draxl
We present a robust algorithm that computes (maximally localized) Wannier functions (WFs) without the need of providing an initial guess. Instead, a suitable starting point is cons…
Energy-level alignment at organic/inorganic interfaces from first principles: Example of poly(\emph{para}-phenylene) / rock-salt ZnO(100)
Dmitrii Nabok, Benjamin Höffling, Claudia Draxl
By means of full-potential all-electron density-functional theory and many-body perturbation theory, we compute the band alignment at a prototypical hybrid inorganic/organic interf…
Thermally-Enhanced Fröhlich Coupling in SnSe
Fabio Caruso, Maria Troppenz, Santiago Rigamonti +1
To gain insight into the peculiar temperature dependence of the thermoelectric material SnSe, we employ many-body perturbation theory and explore the influence of the electron-phon…
Vibrational Effects in X-ray Absorption Spectra of 2D Layered Materials
Weine Olovsson, Teruyasu Mizoguchi, Martin Magnuson +4
With the examples of the C -edge in graphite and the B -edge in hexagonal BN, we demonstrate the impact of vibrational coupling and lattice distortions on the X-ray absorptio…