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
39 papers · 1 filter
Theory of Alkali Induced Reconstruction of the Cu(100) Surface
S. Quassowski, K. Hermann
LEED experiments show that Li adsorbed at Cu(100) surfaces at room temperature induces a (2x1) missing row substrate reconstruction while adsorption at lower temperatures, T=180 K,…
A Model for the Thermal Expansion of Ag(111) and other Metal Surfaces
Shobhana Narasimhan, Matthias Scheffler
We develop a model to study the thermal expansion of surfaces, wherein phonon frequencies are obtained from ab initio total energy calculations. Anharmonic effects are treated exac…
Diffusivity of Ga and Al adatoms on GaAs(001)
A. Kley, M. Scheffler
The diffusivity of Ga and Al adatoms on the (2x4) reconstructed GaAs(001) surface are evaluated using detailed ab initio total energy calculations of the potential energy surface t…
Steering and isotope effects in the dissociative adsorption 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…
Strained tetragonal states and Bain paths in metals
P. Alippi, P. M. Marcus, M. Scheffler
Paths of tetragonal states between two phases of a material, such as bcc and fcc, are called Bain paths. Two simple Bain paths can be defined in terms of special imposed stresses,…
Role of defects and impurities in doping of GaN
J. Neugebauer, C. G. Van de Walle
We have calculated formation energies and position of the defect levels for all native defects and for a variety of donor and acceptor impurities employing first-principles total-e…
Ab initio molecular dynamics study of the desorption of D_2 from Si(100)
Axel Gross, Michel Bockstedte, Matthias Scheffler
Ab initio molecular dynamics calculations of deuterium desorbing from Si(100) have been performed in order to monitor the energy redistribution among the various D and silicon…
Ab-initio study of the anomalies in the He atom scattering spectra of H/Mo(110) and H/W(110)
Bernd Kohler, Paolo Ruggerone, Matthias Scheffler
Helium atom scattering (HAS) studies of the H-covered Mo(110) and W(110) surfaces reveal a twofold anomaly in the respective dispersion curves. In order to explain this unusual beh…
Structure and stability of a high-coverage (1x1) oxygen phase on Ru(0001)
C. Stampfl, S. Schwegmann, H. Over +2
The formation of chemisorbed O-phases on Ru(0001) by exposure to O_2 at low pressures is apparently limited to coverages Theta <= 0.5. Using low-energy electron diffraction and den…
The equilibrium shape of InAs quantum dots grown on a GaAs(001) substrate
Eckhard Pehlke, Nikolaj Moll, Matthias Scheffler
The equilibrium shape of strained InAs quantum dots grown epitaxially on a GaAs(001) substrate is derived as a function of volume. InAs surface energies are calculated within densi…
Ab initio Molecular Dynamics Study of D_2 Desorption from Si(100)
Axel Gross, Michel Bockstedte, Matthias Scheffler
Ab initio molecular dynamics calculations of deuterium desorbing from Si(100) have been performed in order to monitor the energy redistribution among the hydrogen and silicon degre…
Scattering of hydrogen molecules from a reactive surface: Strong off-specular and rotationally inelastic diffraction
Axel Gross, Matthias Scheffler
Six-dimensional quantum dynamical calculations of the scattering of H_2 from a Pd(100) surface using a potential energy surface derived from density-functional theory calculations…
Anisotropy of Growth of the Close-Packed Surfaces of Silver
Byung Deok Yu, Matthias Scheffler
The growth morphology of clean silver exhibits a profound anisotropy: The growing surface of Ag(111) is typically very rough while that of Ag(100) is smooth and flat. This serious…
Influence of molecular vibrations on dissociative adsorption
Axel Gross, Matthias Scheffler
The influence of molecular vibrations on dissociative adsorption is studied by six-dimensional quantum dynamical calculations. For the system H_2 at Pd(100), which possesses non-ac…
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…
Potential, core-level and d band shifts at transition metal surfaces
M. V. Ganduglia-Pirovano, V. Natoli, M. H. Cohen +2
We have extended the validity of the correlation between the surface 3d-core-level shift (SCLS) and the surface d band shift (SDBS) to the entire 4d transition metal series and to…
Gross and Scheffler Reply
Axel Gross, Matthias Scheffler
Among other things (e.g. steering and steric effects in dissociative adsorption) we had predicted that the initial sticking probability of H_2 molecules impinging at clean Pd(100)…
Anomalies in He atom scattering spectra of the H-covered Mo(110) and W(110) surfaces
Bernd Kohler, Paolo Ruggerone, Matthias Scheffler
Helium atom scattering (HAS) studies of the H-covered Mo(110) and W(110) surfaces reveal a twofold anomaly in the respective dispersion curves. In order to explain this unusual beh…
Mechanism of Poisoning the Catalytic Activity of Pd(100) by a Sulfur Adlayer
Steffen Wilke, Matthias Scheffler
The modification of the potential-energy surface (PES) of H_2 dissociation over Pd(100) as induced by the presence of a (2x2) S adlayer is investigated by density-functional theory…
Six-Dimensional Quantum Dynamics of Adsorption and Desorption of H_2 at Pd(100): No Need for a Molecular Precursor Adsorption State
Axel Gross, Steffen Wilke, Matthias Scheffler
We report six-dimensional quantum dynamical calculations of dissociative adsorption and associative desorption of the system H_2/Pd(100) using an ab-initio potential energy surface…
Dynamical Quantum Processes of Molecular Beams at Surfaces: Dissociative Adsorption of Hydrogen on Metal Surfaces
Axel Gross
Due to the improvement of computer power and the development of efficient algorithms it is now possible to combine high-dimensional quantum dynamical calculations of the dissociati…
Density functional theory study of Na at Al(111) and O at Ru(0001)
Catherine Stampfl
The success of density functional theory for the description of the adsorption of atoms on surfaces is well established, and based on recent calculations using gradient corrections…
Role of Self-Interaction Effects in the Geometry Optimization of Small Metal Clusters
Jorge M. Pacheco, Walter Ekardt, Wolf-Dieter Schoene
By combining the Self-Interaction Correction (SIC) with pseudopotential perturbation theory, the role of self-interaction errors inherent to the Local Density Approximation (LDA) t…
The Effective Particle-Hole Interaction and the Optical Response of Simple Metal Clusters
Walter Ekardt, Jorge M. Pacheco
Following Sham and Rice [L. J. Sham, T. M. Rice, Phys. Rev. 144 (1966) 708] the correlated motion of particle-hole pairs is studied, starting from the general two-particle Greens f…