10.1k citations · 10.7k across the 18 of their papers we have counts for
18 papers
Spin-polarized electronic surface states of Re(0001): an ab-initio investigation
Andrea Urru, Andrea Dal Corso
We study the electronic structure of the Re(0001) surface by means of ab-initio techniques based on the Fully Relativistic (FR) Density Functional Theory (DFT) and the Projector Au…
Clean Os(0001) electronic surface states: a first-principle fully relativistic investigation
Andrea Urru, Andrea Dal Corso
We analyze the electronic structure of the Os(0001) surface by means of first-principle calculations based on Fully Relativistic (FR) Density Functional Theory (DFT) and a Projecto…
Projector augmented-wave and all-electron calculations across the periodic table: a comparison of structural and energetic properties
E. Kucukbenli, M. Monni, B. I. Adetunji +5
We construct a reference database of materials properties calculated using density-functional theory in the local or generalized-gradient approximation, and an all-electron or a pr…
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…
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…
Ab initio simulation of photoemission spectroscopy in solids: Plane-wave pseudopotential approach, with applications to normal-emission spectra of Cu(001) and Cu(111)
Natasa Stojic, Andrea Dal Corso, Bo Zhou +1
We introduce a new method for simulating photoemission spectra from bulk crystals in the ultra-violet energy range, within a three-step model. Our method explicitly accounts for tr…