688 citations
- University of ViennaAT22 papers
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Showing 2022 · cond-mat.mtrl-sciShow all
3 papers · 2 filters
cond-mat.mtrl-sci2022★ 51 cited
Combining Machine Learning and Many-Body Calculations: Coverage-Dependent Adsorption of CO on Rh(111)
Peitao Liu, Jiantao Wang, Noah Avargues +5
Adsorption of carbon monoxide (CO) on transition-metal surfaces is a prototypical process in surface sciences and catalysis. Despite its simplicity, it has posed great challenges t…
cond-mat.mtrl-sci2022★ 29 cited
Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals
Arghya Ghosh, Subrata Jana, Tomáš Rauch +6
Accurate theoretical prediction of the band offsets at interfaces of semiconductor heterostructures can often be quite challenging. Although density functional theory has been reas…
cond-mat.mtrl-sci2022★ 44 cited
Zero-point Renormalization of the Band Gap of Semiconductors and Insulators Using the PAW Method
Manuel Engel, Henrique Miranda, Laurent Chaput +4
We evaluate the zero-point renormalization (ZPR) due to electron-phonon interactions of 28 solids using the projector-augmented-wave (PAW) method. The calculations cover diamond, m…