22 citations · 71 across the 5 of their papers we have counts for
3 papers · 1 filter
Oxygen-vacancy driven electron localization and itinerancy in rutile-based TiO
Frank Lechermann, Wolfgang Heckel, Oleg Kristanovski +1
Oxygen-deficient TiO in the rutile structure as well as the TiO Magn{é}li phase is investigated within the charge self-consistent combination of density functional theo…
How the aggregation of oxygen vacancies in rutile based TiO phases causes memristive behavior
Wolfgang Heckel, Michael Wehlau, Sascha B. Maisel +3
The results of a comprehensive and systematic ab-initio based ground-state search for the structural arrangement of oxygen vacancies in rutile phase TiO provide new insights in…
First-principles modeling of temperature and concentration dependent solubility in the phase separating FeCu alloy system
D. Reith, M. Stöhr, R. Podloucky +2
We present a novel cluster-expansion (CE) approach for the first-principles modeling of temperature and concentration dependent alloy properties. While the standard CE method inclu…