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
15 papers · 2 filters
Phonons and related properties of extended systems from density-functional perturbation theory
S. Baroni, S. de Gironcoli, A. Dal Corso +1
This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potentia…
First-principles prediction of structure, energetics, formation enthalpy, elastic constants, polarization, and piezoelectric constants of AlN, GaN, and InN: comparison of local and gradient-corrected density-functional theory
A. Zoroddu, F. Bernardini, P. Ruggerone +1
A number of diverse bulk properties of the zincblende and wurtzite III-V nitrides AlN, GaN, and InN, are predicted from first principles within density functional theory using the…
Optimal design and quantum limit for second harmonic generation in semiconductor heterostructures
Guido Goldoni
The optimal design for infrared second harmonic generation (SHG) is determined for a GaAs-based quantum device using a recently developed genetic approach. Both compositional param…
Optimization of semiconductor quantum devices by evolutionary search
Guido Goldoni, Fausto Rossi
A novel simulation strategy is proposed to search for semiconductor quantum devices which are optimized with respect to required performances. Based on evolutionary programming, a…
Accurate calculation of polarization-related quantities in semiconductors
F. Bernardini, V. Fiorentini, D. Vanderbilt
We demonstrate that polarization-related quantities in semiconductors can be predicted accurately from first-principles calculations using the appropriate approach to the problem,…
Roughening of close-packed singular surfaces
F. Trudu, V. Fiorentini, P. Ruggerone +1
An upper bound to the roughening temperature of a close-packed singular surface, fcc Al (111), is obtained via free energy calculations based on thermodynamic integration using the…
Energy Level Quasi-Crossings: Accidental Degeneracies or Signature of Quantum Chaos?
V. R. Manfredi, L. Salasnich
In the field of quantum chaos, the study of energy levels plays an important role. The aim of this review paper is to critically discuss some of the main contributions regarding th…
Local absorption spectra of artificial atoms and molecules
C. Simserides, U. Hohenester, G. Goldoni +1
We investigate theoretically the spatial dependence of the linear absorption spectra of single and coupled semiconductor quantum dots, where the strong three-dimensional quantum co…
Local optical spectroscopy of semiconductor nanostructures in the linear regime
O. Mauritz, G. Goldoni, E. Molinari +1
We present a theoretical approach to calculate the {\it local} absorption spectrum of excitons confined in a semiconductor nanostructure. Using the density-matrix formalism, we der…
Reflectivity Anisotropy Spectra of Cu- and Ag- (110) surfaces from {\it ab initio} theory
Patrizia Monachesi, Maurizia Palummo, Rodolfo Del Sole +2
We are able to disentagle the effects of the intraband and interband parts of the bulk dielectric function on the bare dielectric anisotropy of the surface. We show how the positio…
Metal induced gap states and Schottky barrier heights at non-reactive GaN/noble metal interfaces
S. Picozzi, A. Continenza, G. Satta +2
We present ab-initio local density FLAPW calculations on non-reactive N-terminated [001] ordered GaN/Ag and GaN/Au interfaces and compare the results (such as metal induced gap sta…
Realistic simulations of Au(100): Grand Canonical Monte Carlo and Molecular Dynamics
D. Passerone, F. Ercolessi, F. Celestini +1
The large surface density changes associated with the (100) noble metals surface hex-reconstruction suggest the use of non-particle conserving simulation methods. We present an exa…
Islands, craters, and a moving surface step on a hexagonally reconstructed (100) noble metal surface
D. Passerone, F. Ercolessi, E. Tosatti
Deposition/removal of metal atoms on the hex reconstructed (100) surface of Au, Pt and Ir should present intriguing aspects, since a new island implies hex -> square deconstruction…
Electron Localization at Metal Surfaces
L. De Santis, R. Resta
We investigate some surfaces of a paradigmatic sp bonded metal--namely, Al(110), Al(100), and Al(111)--by means of the "electron localization function" (ELF), implemented in a firs…
Reentrant layering in rare gas adsorption: preroughening or premelting?
F. Celestini, D. Passerone, F. Ercolessi +1
The reentrant layering transitions found in rare gas adsorption on solid substrates have conflictually been explained either in terms of preroughening (PR), or of top layer melting…