2.4k citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Max Planck SocietyDE178 papers
- Freie Universität BerlinDE80 papers
- Centre National de la Recherche ScientifiqueFR67 papers
- University of the Basque CountryES53 papers
- Technische Universität BerlinDE51 papers
- Goethe University FrankfurtDE42 papers
- Deutsches Elektronen-Synchrotron DESYDE39 papers
- Humboldt-Universität zu BerlinDE37 papers
- Material Physics CenterES36 papers
- Max Planck Institute for the Structure and Dynamics of MatterDE35 papers
- Technical University of MunichDE31 papers
- Lawrence Berkeley National LaboratoryUS30 papers
12 papers · 2 filters
Structure and dynamics of Rh surfaces
Jianjun Xie, Matthias Scheffler
Lattice relaxations, surface phonon spectra, surface energies, and work functions are calculated for Rh(100) and Rh(110) surfaces using density-functional theory and the full-poten…
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…
Errors in Hellmann-Feynman Forces due to occupation number broadening, and how they can be corrected
F. Wagner, Th. Laloyaux, M. Scheffler
In ab initio calculations of electronic structures, total energies, and forces, it is convenient and often even necessary to employ a broadening of the occupation numbers. If done…
Study of Strain and Temperature Dependence of Metal Epitaxy
C. Ratsch, P. Ruggerone, M. Scheffler
Metallic films are important in catalysis, magneto-optic storage media, and interconnects in microelectronics, and it is crucial to predict and control their morphologies. The evol…
Pseudopotential study of binding properties of solids within generalized gradient approximations: The role of core-valence exchange-correlation
Martin Fuchs, Michel Bockstedte, Eckhard Pehlke +1
In ab initio pseudopotential calculations within density-functional theory the nonlinear exchange-correlation interaction between valence and core electrons is often treated linear…
Island morphology and adatom self-diffusion on Pt(111)
Ghyslain Boisvert, Laurent J. Lewis, Matthias Scheffler
The results of a density-functional-theory study of the formation energies of (100)- and (111)-faceted steps on the Pt(111) surface, as well as of the barrier for diffusion of an a…
Ab initio Quantum and ab initio Molecular Dynamics of the Dissociative Adsorption of Hydrogen on Pd(100)
Axel Gross, Matthias Scheffler
The dissociative adsorption of hydrogen on Pd(100) has been studied by ab initio quantum dynamics and ab initio molecular dynamics calculations. Treating all hydrogen degrees of fr…
Adlayer core-level shifts of random metal overlayers on transition-metal substrates
M. V. Ganduglia-Pirovano, J. Kudrnovsky, M. Scheffler
We calculate the difference of the ionization energies of a core-electron of a surface alloy, i.e., a B-atom in a A_(1-x) B_x overlayer on a fcc-B(001)-substrate, and a core-electr…
Surface relaxation and ferromagnetism of Rh(001)
Jun-Hyung Cho, Matthias Scheffler
The significant discrepancy between first-principles calculations and experimental analyses for the relaxation of the (001) surface of rhodium has been a puzzle for some years. In…
Anomalous Behavior of Ru for Catalytic Oxidation: A Theoretical Study of the Catalytic Reaction CO + 1/2 O_2 --> CO_2
C. Stampfl, M. Scheffler
Recent experiments revealed an anomalous dependence of carbon monoxide oxidation at Ru(0001) on oxygen pressure and a particularly high reaction rate. Below we report density funct…
Strain-Dependence of Surface Diffusion: Ag on Ag(111) and Pt(111)
C. Ratsch, A. P. Seitsonen, M. Scheffler
Using density-functional theory with the local-density approximation and the generalized gradient approximation we compute the energy barriers for surface diffusion for Ag on Pt(11…