From the 1 of 10 linked papers with an AI index.
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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).…
Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
P. Giannozzi, S. Baroni, N. Bonini +30
Quantum ESPRESSO is an open‑source software suite for performing density‑functional theory calculations of electronic structure and materials properties using plane‑wave and pseudo…
Interaction of a CO molecule with a Pt monatomic wire: electronic structure and ballistic conductance
G. Sclauzero, A. Dal Corso, A. Smogunov +1
We carry out a first-principles density functional study of the interaction between a monatomic Pt wire and a CO molecule, comparing the energy of different adsorption configuratio…
Interaction of a CO molecule with a Pt monoatomic chain: the top geometry
G. Sclauzero, A. Dal Corso, A. Smogunov +1
Recent experiments showed that the conductance of Pt nanocontacts and nanowires is measurably reduced by adsorption of CO. We present DFT calculations of the electronic structure a…