81 citations · 403 across the 14 of their papers we have counts for
3 papers · 1 filter
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…
The electronic and magnetic structure of p-element (C,N) doped rutile-TiO; A hybrid DFT study
Jacqueline Atanelov, Christoph Gruber, Peter Mohn
We study the electronic and magnetic structure of carbon and nitrogen impurities and interstitials in rutile TiO. To this end we perform \textit{ab-initio} calculations of a…