From the 1 of 10 linked papers with an AI index.
29.3k citations · 29.5k across the 10 of their papers we have counts for
4 papers · 1 filter
Efficient DFT+U calculations of ballistic electron transport: Application to Au monatomic chains with a CO impurity
Gabriele Sclauzero, Andrea Dal Corso
An efficient method for computing the Landauer-Buettiker conductance of an open quantum system within DFT+U is presented. The Hubbard potential is included in electronic structure…
Carbon rehybridization at the graphene/SiC(0001) interface: Effect on stability and atomic-scale corrugation
Gabriele Sclauzero, Alfredo Pasquarello
We address the energetic stability of the graphene/SiC(0001) interface and the associated binding mechanism by studying a series of low-strain commensurate interface structures wit…
Effect of stretching on the ballistic conductance of Au nanocontacts in presence of CO: a density functional study
Gabriele Sclauzero, Andrea Dal Corso, Alexander Smogunov
CO adsorption on an Au monatomic chain is studied within density functional theory in nanocontact geometries as a function of the contact stretching. We compare the bridge and atop…
Interaction of CO with an Au monatomic chain at different strains: electronic structure and ballistic transport
Gabriele Sclauzero, Andrea Dal Corso, Alexander Smogunov
We study the energetics, the electronic structure, and the ballistic transport of an infinite Au monatomic chain with an adsorbed CO molecule. We find that the bridge adsorption si…