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
14 papers · 2 filters
Absence of stable collinear configurations in Ni(001)ultrathin films: canted domain structure as ground state
G. Gubbiotti, G. Carlotti, M. G. Pini +5
Brillouin light scattering (BLS) measurements were performed for (17-120) Angstrom thick Cu/Ni/Cu/Si(001) films. A monotonic dependence of the frequency of the uniform mode on an i…
Ab initio calculation of the thermal properties of Cu: Performance of the LDA and GGA
Shobhana Narasimhan, Stefano de Gironcoli
The thermal properties of bulk copper are investigated by performing ab initio DFT and DFPT calculations and using the quasiharmonic approximation for the free energy. Using both t…
Plane-waves DFT-LDA calculation of the electronic structure and absorption spectrum of Copper
Andrea Marini, Giovanni Onida, Rodolfo Del Sole
We present an accurate, first-principles study of the electronic structure and absorption spectrum of bulk copper within Density Functional Theory in the Local Density Approximatio…
How well do Car-Parrinello simulations reproduce the Born-Oppenheimer surface ? Theory and Examples
Paul Tangney, Sandro Scandolo
We derive an analytic expression for the average difference between the forces on the ions in a Car-Parrinello simulation and the forces obtained at the same ionic positions when t…
Fragile-to-strong transition and polyamorphism in the energy landscape of liquid silica
Ivan Saika-Voivod, Peter H. Poole, Francesco Sciortino
We study the static and dynamic properties of liquid silica over a wide range of temperature T and density using computer simulations. The results reveal a change in the potential…
Are Quantum-Cascade Lasers really quantum?
Rita Claudia Iotti, Fausto Rossi
The first global simulation of semiconductor-based quantum-cascade lasers is presented; Our fully three-dimensional approach allows to study in a purely microscopic way -without re…
Electronic states and optical properties of GaAs/AlAs and GaAs/vacuum superlattices by the linear combination of bulk bands method
S. Botti, L. C. Andreani
The linear combination of bulk bands method recently introduced by Wang, Franceschetti and Zunger [Phys. Rev. Lett.78, 2819 (1997)] is applied to a calculation of energy bands and…
Non-linear macroscopic polarization in III-V nitride alloys
Fabio Bernardini, Vincenzo Fiorentini
We study the dependence of macroscopic polarization on composition and strain in wurtzite III-V nitride ternary alloys using ab initio density-functional techniques. The spontaneou…
From pseudomorphic to orthomorphic growth of Fe films on Cu3Au(001)
F. Bruno, S. Terreni, L. Floreano +9
A few theoretical models predict Fe to display both ferromagnetic and antiferromagnetic phases, depending on the volume of the unit cell. A proper choice of the substrate allows th…
The order-disorder character of the (3x3) to (sqrt3 x sqrt3)R30° phase transition of Sn on Ge(111)
L. Petaccia, L. Floreano, A. Goldoni +7
Growing attention has been drawn in the past years to the α-phase (1/3 monolayer) of Sn on Ge(111), which undergoes a transition from the low temperature (3x3) phase to the room te…
Coordination and chemical effects on the structural, electronic and magnetic properties in Mn pnictides
A. Continenza, S. Picozzi, W. T. Geng +1
Simple structures of MnX binary compounds, namely hexagonal NiAs and zincblende, are studied as a function of the anion (X = Sb, As, P) by means of the all-electron FLAPW method wi…
Energetics and bonding properties of the Ni/-SiC (001) interface: an ab-initio study
G. Profeta, A. Continenza, A. J. Freeman
We investigate the adsorption of a Ni monolayer on the -SiC(001) surface by means of highly precise first-principles all-electron FLAPW calculations. Total energy calculations f…
Role of defects in the electronic properties of amorphous/crystalline Si interface
Maria Peressi, Luciano Colombo, Stefano de Gironcoli
The mechanism determining the band alignment of the amorphous/crystalline Si heterostructures is addressed with direct atomistic simulations of the interface performed using a hier…
Electron localization in the insulating state: application to crystalline semiconductors
Claudia Sgiarovello, Maria Peressi, Raffaele Resta
We measure electron localization in different materials by means of a ``localization tensor'', based on Berry phases and related quantities. We analyze its properties, and we actua…