666 citations · 1.3k across the 5 of their papers we have counts for
5 papers
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…
Density-functional theory calculations for poly-atomic systems: Electronic structure, static and elastic properties and ab initio molecular dynamics
Michel Bockstedte, Alexander Kley, Joerg Neugebauer +1
The package "fhi96md" is an efficient code to perform density-functional theory total-energy calculations for materials ranging from insulators to transition metals. The package em…
The GaAs Equilibrium Crystal Shape from First-Principles
N. Moll, A. Kley, E. Pehlke +1
Surface energies for different GaAs surface orientations have been calculated as a function of the chemical potential. We use an energy density formalism within the first-principle…