40 citations · 53 across the 2 of their papers we have counts for
4 papers · 1 filter
Automated Modeling of Polarons: Defects and Reactivity on TiO(110) Surfaces
Firat Yalcin, Carla Verdi, Viktor C. Birschitzky +3
Polarons are widespread in functional materials and are key to device performance in several technological applications. However, their effective impact on material behavior remain…
Automated Workflow for Accurate High-Throughput GW Calculations
Lorenzo Varrassi, Florian Ellinger, Espen Flage-Larsen +4
The GW approximation represents the state-of-the-art ab-initio method for computing excited-state properties. Its execution requires control over a larger number of (often interdep…
Ab-initio calculation of the real contact area on the atomic scale
Michael Wolloch, Gregor Feldbauer, Peter Mohn +2
We present a novel approach to determine the onset of contact between a tip and a surface. The real contact area depending on the distance is calculated using Bader's quantum theor…
Adhesion and material transfer between contacting Al and TiN surfaces from first principles
Gregor Feldbauer, Michael Wolloch, Pedro O. Bedolla +3
A series of density functional theory (DFT) simulations was performed to investigate the approach, contact, and subsequent separation of two atomically flat surfaces consisting of…