498 citations · 814 across the 11 of their papers we have counts for
5 papers · 1 filter
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…
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…
Bridging the length and time scales: from ab initio electronic structure calculations to macroscopic proportions
Paolo Ruggerone, Alex Kley, Matthias Scheffler
Density functional theory (DFT) primarily provides a good description of the electronic structure. Thus, DFT primarily deals with length scales as those of a chemical bond, i.e. 10…
Novel diffusion mechanism on the GaAs(001) surface: the role of adatom-dimer interaction
Alexander Kley, Paolo Ruggerone, Matthias Scheffler
Employing first principles total energy calculations we have studied the behavior of Ga and Al adatoms on the GaAs(001)-beta2 surface. The adsorption site and two relevant diffusio…
Density-Functional Theory of Surface Diffusion and Epitaxial Growth of Metals
C. Ratsch, P. Ruggerone, M. Scheffler
This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and ma…