From the 1 of 10 linked papers with an AI index.
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10 papers
Metal-insulator transition in CaVO thin films: interplay between epitaxial strain, dimensional confinement, and surface effects
Sophie Beck, Gabriele Sclauzero, Uday Chopra +1
We use density functional theory plus dynamical mean-field theory (DFT+DMFT) to study multiple control parameters for tuning the metal-insulator transition (MIT) in CaVO thin f…
Tuning the metal-insulator transition in d^1 and d^2 perovskites by epitaxial strain: a first principles-based study
Gabriele Sclauzero, Krzysztof Dymkowski, Claude Ederer
We investigate the effect of epitaxial strain on the Mott metal-insulator transition (MIT) in perovskite systems with d^1 and d^2 electron configuration of the transition metal (TM…
Structural and electronic properties of epitaxially-strained LaVO_3 from density functional theory and dynamical mean-field theory
Gabriele Sclauzero, Claude Ederer
The effect of epitaxial strain on the structural and electronic properties of LaVO_3 is investigated through density functional theory (DFT) and dynamical mean field theory (DMFT).…
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…