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
19 papers · 1 filter
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…
Ab initio calculation of the potential energy surface for the dissociation of H_2 on the sulfur covered Pd(100) surface
C. M. Wei, A. Gross, M. Scheffler
The presence of sulfur atoms on the Pd(100) surface is known to hinder the dissociative adsorption of hydrogen. Using density-functional theory and the full-potential linear augmen…
Oxygen adsorption on the Ru (10 bar 1 0) surface: Anomalous coverage dependence
S. Schwegmann, A. P. Seitsonen, V. De Renzi +7
Oxygen adsorption onto Ru (10 bar 1 0) results in the formation of two ordered overlayers, i.e. a c(2 times 4)-2O and a (2 times 1)pg-2O phase, which were analyzed by low-energy el…
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…
Coherence and clustering in ensembles of neural networks
D. H. Zanette, A. S. Mikhailov
Large ensembles of globally coupled chaotic neural networks undergo a transition to complete synchronization for high coupling intensities. The onset of this fully coherent behavio…
Condensation in Globally Coupled Populations of Chaotic Dynamical Systems
D. H. Zanette, A. S. Mikhailov
The condensation transition, leading to complete mutual synchronization in large populations of globally coupled chaotic Roessler oscillators, is investigated. Statistical properti…
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…
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…
Clean and As-covered zinc-blende GaN (001) surfaces: Novel surface structures and surfactant behavior
Joerg Neugebauer, Tosja Zywietz, Matthias Scheffler +2
We have investigated clean and As-covered zinc-blende GaN (001) surfaces, employing first-principles total-energy calculations. For clean GaN surfaces our results reveal a novel su…
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…
Steering and ro-vibrational effects in the dissociative adsorption and associative desorption of H_2/Pd(100)
Axel Gross, Matthias Scheffler
The interaction of hydrogen with many transition metal surfaces is characterized by a coexistence of activated with non-activated paths to adsorption with a broad distribution of b…
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…