666 citations · 1.3k across the 5 of their papers we have counts for
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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…
Electronic and structural properties of vacancies on and below the GaP(110) surface
G. Schwarz, A. Kley, J. Neugebauer +1
We have performed total-energy density-functional calculations using first-principles pseudopotentials to determine the atomic and electronic structure of neutral surface and subsu…