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
11 papers · 2 filters
Macroscopic polarization and band offsets at nitride heterojunctions
Fabio Bernardini, Vincenzo Fiorentini
Ab initio electronic structure studies of prototypical polar interfaces of wurtzite III-V nitrides show that large uniform electric fields exist in epitaxial nitride overlayers, du…
N-representability and density-functional construction in curvilinear coordinates
L. De Santis, R. Resta
In practical implementations of density-functional theory, the only term where an orbital description is needed is the kinetic one. Even this term in principle depends on the densi…
Structural and Electronic Properties of a Wide-gap Semiconductor Alloy: Zn_xMg_{1-x}S_ySe_{1-y}
Antonino Marco Saitta, Stefano de Gironcoli, Stefano Baroni
The structural properties of the solid solutions are determined by a combination of the computational alchemy and the cluster expansion methods with Monte…
Bloch oscillations and Wannier-Stark localization in semiconductor superlattices
Fausto Rossi
The theoretical analysis of the ultrafast energy relaxation and transport phenomena in semiconductor superlattices is reviewed. In particular, we discuss the two equivalent quantum…
Coherent phenomena in semiconductors
Fausto Rossi
A review of coherent phenomena in photoexcited semiconductors is presented. In particular, two classes of phenomena are considered: On the one hand the role played by optically-ind…
Realistic grand canonical Monte Carlo surface simulation: application to Ar(111)
Franck Celestini, Daniele Passerone, Furio Ercolessi +1
Most realistic, off-lattice surface simulations are done canonically--- conserving particles. For some applications, however, such as studying the thermal behavior of rare gas soli…
The effects of interface morphology on Schottky barrier heights: a case study on Al/GaAs(001)
Alice Ruini, Raffaele Resta, Stefano Baroni
The problem of Fermi-level pinning at semiconductor-metal contacts is readdressed starting from first-principles calculations for Al/GaAs. We give quantitative evidence that the Sc…
Can liquid metal surfaces have hexatic order?
Franck Celestini, Furio Ercolessi, Erio Tosatti
We propose that extended orientational correlations can appear at the surface of supercooled heavy noble liquid metals, due to the same compressive forces that cause reconstruction…
Solid molecular hydrogen: The Broken Symmetry Phase
Jorge Kohanoff, Sandro Scandolo, Guido L. Chiarotti +1
By performing constant-pressure variable-cell ab initio molecular dynamics simulations we find a quadrupolar orthorhombic structure, of symmetry, for the broken symmetry p…
Electric fields and valence band offsets at strained [111] heterojunctions
S. Picozzi, A. Continenza, A. J. Freeman
[111] ordered common atom strained layer superlattices (in particular the common anion GaSb/InSb system and the common cation InAs/InSb system) are investigated using the ab initio…
Influence of growth direction and strain conditions on the band line-up at GaSb/InSb and InAs/InSb interfaces
S. Picozzi, A. Continenza, A. J. Freeman
First-principles full potential linearized augmented plane wave (FLAPW) calculations have been performed for lattice-mismatched common-atom III-V interfaces. In particular, we have…