10.1k citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Sapienza University of RomeIT156 papers
- Scuola Internazionale Superiore di Studi AvanzatiIT146 papers
- University of InsubriaIT88 papers
- University of MilanIT85 papers
- University of TrentoIT85 papers
- Politecnico di TorinoIT78 papers
- University of FlorenceIT74 papers
- University of GenoaIT69 papers
- Centre National de la Recherche ScientifiqueFR65 papers
- The Abdus Salam International Centre for Theoretical Physics (ICTP)IT65 papers
- National Research CouncilLK58 papers
- University of SalernoIT56 papers
16 papers · 2 filters
The Puzzling Stability of Monatomic Gold Wires
J. A. Torres, E. Tosatti, A. Dal Corso +4
We have examined theoretically the spontaneous thinning process of tip-suspended nanowires, and subsequently studied the structure and stability of the monatomic gold wires recentl…
Local Optical Spectroscopy in Quantum Confined Systems: A Theoretical Description
O. Mauritz, G. Goldoni, F. Rossi +1
A theoretical description of local absorption is proposed in order to investigate spectral variations on a length scale comparable with the extension of the relevant quantum states…
The reconstruction of Ni and Rh (001) surfaces upon Carbon, Nitrogen, or Oxygen adsorption
Dario Alfe`, Stefano de Gironcoli, Stefano Baroni
Nickel and Rhodium (001) surfaces display a similar - as from STM images - clock reconstruction when half a monolayer of C/Ni, N/Ni or O/Rh is adsorbed; no reconstruction is observ…
Ab initio optical properties of Si(100)
Maurizia Palummo, Giovanni Onida, Rodolfo Del Sole +1
We compute the linear optical properties of different reconstructions of the clean and hydrogenated Si(100) surface within DFT-LDA, using norm-conserving pseudopotentials. The equi…
Atomistic modelling of large-scale metal film growth fronts
Uwe Hansen, Peter Vogl, Vincenzo Fiorentini
We present simulations of metallization morphologies under ionized sputter deposition conditions, obtained by a new theoretical approach. By means of molecular dynamics simulations…
Electron Localization in the Insulating State
R. Resta, S. Sorella
The insulating state of matter is characterized by the excitation spectrum, but also by qualitative features of the electronic ground state. The insulating ground wavefunction in f…
First-principles calculation of the thermal properties of silver
Jianjun Xie, Stefano de Gironcoli, Stefano Baroni +1
The thermal properties of silver are calculated within the quasi-harmonic approximation, by using phonon dispersions from density-functional perturbation theory, and the pseudopote…
Theoretical evidence for the semi-insulating character of AlN
Antonella Fara, Fabio Bernardini, Vincenzo Fiorentini
We present ab initio density-functional calculations for acceptors, donors, and native defects in aluminum nitride, showing that acceptors are deeper (Be ~ 0.25 eV, Mg_ 0.45 eV) an…
Influence of the exchange reaction on the electronic structure of GaN/Al junctions
S. Picozzi, A. Continenza, S. Massidda +2
Ab-initio calculations have been used to study the influence of the interface morphology and, notably, of the exchange reaction on the electronic properties of Al/GaN (100) interfa…
Variable Curvature Slab Molecular Dynamics as a Method to Determine Surface Stress
Daniele Passerone, Erio Tosatti, Guido L. Chiarotti +1
A thin plate or slab, prepared so that opposite faces have different surface stresses, will bend as a result of the stress difference. We have developed a classical molecular dynam…
Electronic dielectric constants of insulators by the polarization method
Fabio Bernardini, Vincenzo Fiorentini
We discuss a non-perturbative, technically straightforward, easy-to-use, and computationally affordable method, based on polarization theory, for the calculation of the electronic…
Polarized Wannier functions: ab-initio study of the dielectric properties of silicon and gallium arsenide
Pablo Fernández, Andrea Dal Corso, Alfonso Baldereschi
We present a first-principles calculation of the electronic properties of crystalline silicon and gallium arsenide in a uniform electric field. Polarized Wannier-like functions whi…
Anomalous relaxations and chemical trends at III-V nitride non-polar surfaces
Alessio Filippetti, Vincenzo Fiorentini, Giancarlo Cappellini +1
Relaxations at nonpolar surfaces of III-V compounds result from a competition between dehybridization and charge transfer. First principles calculations for the (110) and (10$\bar{…
The reconstruction of Rh(001) upon oxygen adsorption
Dario Alfe`, Stefano de Gironcoli, Stefano Baroni
We report on a first-principles study of the structure of O/Rh(001) at half a monolayer of oxygen coverage, performed using density-functional theory. We find that oxygen atoms sit…
Strong exciton binding in quantum structures through remote dielectric confinement
G. Goldoni, F. Rossi, E. Molinari
We propose a new type of hybrid systems formed by conventional semiconductor nanostructures with the addition of remote insulating layers, where the electron-hole interaction is en…
Non-Crystalline Structures of Ultra-Thin Unsupported Nanowires
Oguz Gulseren, Furio Ercolessi, Erio Tosatti
Computer simulations suggest that ultrathin metal wires should develop exotic, non-crystalline stable atomic structures, once their diameter decreases below a critical size of the…