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
13 papers · 2 filters
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…
Scattering of rare-gas atoms at a metal surface: evidence of anticorrugation of the helium-atom potential-energy surface and the surface electron density
Max Petersen, Steffen Wilke, Paolo Ruggerone +2
Recent measurements of the scattering of He and Ne atoms at Rh(110) suggest that these two rare-gas atoms measure a qualitatively different surface corrugation: While Ne atom scatt…
Adlayer core-level shifts of admetal monolayers on transition metal substrates and their relation to the surface chemical reactivity
Dieter Hennig, Maria Veronica Ganduglia-Pirovano, Matthias Scheffler
Using density-functional-theory we study the electronic and structural properties of a monolayer of Cu on the fcc (100) and (111) surfaces of the late 4d transition metals, as well…
Potential Energy Surface for H_2 Dissociation over Pd(100)
Steffen Wilke, Matthias Scheffler
The potential energy surface (PES) of dissociative adsorption of H_2 on Pd(100) is investigated using density functional theory and the full-potential linear augmented plane wave (…
Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN
Bernd Kohler, Steffen Wilke, Matthias Scheffler +2
Following the approach of Yu, Singh, and Krakauer [Phys. Rev. B 43 (1991) 6411] we extended the linearized augmented plane wave code WIEN of Blaha, Schwarz, and coworkers by the ev…
Theoretical study of O adlayers on Ru(0001)
Catherine Stampfl, Matthias Scheffler
Recent experiments performed at high pressures indicate that ruthenium can support unusually high concentrations of oxygen at the surface. To investigate the structure and stabilit…
Ab initio pseudopotential study of Fe, Co, and Ni employing the spin-polarized LAPW approach
Jun-Hyung Cho, Matthias Scheffler
The ground-state properties of Fe, Co, and Ni are studied with the linear-augmented-plane-wave (LAPW) method and norm-conserving pseudopotentials. The calculated lattice constant,…
Enhanced electron-phonon coupling at the Mo and W(110) surfaces induced by adsorbed hydrogen
Bernd Kohler, Paolo Ruggerone, Matthias Scheffler +1
The possible occurrence of either a charge-density-wave or a Kohn anomaly is governed by the presence of Fermi-surface nesting and the subtle interaction of electrons and phonons.…
Six-Dimensional Quantum Dynamics of Adsorption and Desorption of H_2 at Pd(100): Steering and Steric Effects
Axel Gross, Steffen Wilke, Matthias Scheffler
We report the first six-dimensional quantum dynamical calculations of dissociative adsorption and associative desorption. Using a potential energy surface obtained by density funct…
Frustrated H-induced Instability of Mo(110)
P. Ruggerone, B. Kohler, S. Wilke +1
The large interest in the properties of transition metal surfaces has been recently fostered by inelastic helium atom scattering experiments carried out by Hulpke and Luedecke. Sha…
Theory of alkali metal adsorption on close-packed metal surfaces
C. Stampfl, M. Scheffler
Results of recent density functional theory calculations for alkali metal adsorbates on close-packed metal surfaces are discussed. Single adatoms on the (111) surface of Al and Cu…
Localized Excitons and Breaking of Chemical Bonds at III-V (110) Surfaces
Oleg Pankratov, Matthias Scheffler
Electron-hole excitations in the surface bands of GaAs(110) are analyzed using constrained density-functional theory calculations. The results show that Frenkel-type autolocalized…