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
25 papers · 1 filter
Desorption kinetics and interaction of Xe with single-wall carbon nanotube bundles
Hendrik Ulbricht, Jennah Kriebel, Gunnar Moos +1
We present a study on the kinetics of xenon desorption from single-wall carbon nanotube (SWNT) bundles using thermal desorption spectroscopy (TDS). TD-spectra from SWNT samples sho…
Distribution of repetitions of ancestors in genealogical trees
B. Derrida, S. C. Manrubia, D. H. Zanette
We calculate the probability distribution of repetitions of ancestors in a genealogical tree for simple neutral models of a closed population with sexual reproduction and non-overl…
Very long transients in globally coupled maps
S. C. Manrubia, A. S. Mikhailov
Very long transients are found in the partially ordered phase of type II of globally coupled logistic maps. The transients always lead the system in this phase to a state with a fe…
Model for nucleation in GaAs homoepitaxy derived from first principles
P. Kratzer, C. G. Morgan, M. Scheffler
The initial steps of MBE growth of GaAs on beta 2-reconstructed GaAs(001) are investigated by performing total energy and electronic structure calculations using density functional…
Mutual synchronization and clustering in randomly coupled chaotic dynamical networks
Susanna C. Manrubia, Alexander S. Mikhailov
We introduce and study systems of randomly coupled maps (RCM) where the relevant parameter is the degree of connectivity in the system. Global (almost-) synchronized states are fou…
Improving the Efficiency of FP-LAPW Calculations
Max Petersen, Frank Wagner, Lars Hufnagel +3
The full-potential linearized augmented-plane wave (FP-LAPW) method is well known to enable most accurate calculations of the electronic structure and magnetic properties of crysta…
Stochastic multiplicative processes with reset events
Susanna C. Manrubia, Damian H. Zanette
We study a stochastic multiplicative process with reset events. It is shown that the model develops a stationary power-law probability distribution for the relevant variable, whose…
Statistical properties of genealogical trees
Bernard Derrida, Susanna C. Manrubia, Damian H. Zanette
We analyse the statistical properties of genealogical trees in a neutral model of a closed population with sexual reproduction and non-overlapping generations. By reconstructing th…
Density-functional theory calculations of hopping rates of surface diffusion
C. Ratsch, M. Scheffler
Using density-functional theory we compute the energy barriers and attempt frequencies for surface diffusion of Ag on Ag(111) with different lattice constants, and on an Ag adsorba…
Highly site-specific H2 adsorption on vicinal Si(001) surfaces
P. Kratzer, E. Pehlke, M. Scheffler +2
Experimental and theoretical results for the dissociative adsorption of H_2 on vicinal Si(001) surfaces are presented. Using optical second-harmonic generation, sticking probabilit…
Theory of Doping and Defects in III-V Nitrides
Chris G. van de Walle, Catherine Stampfl, Joerg Neugebauer
Doping problems in GaN and in AlGaN alloys are addressed on the basis of state-of-the-art first-principles calculations. For n-type doping we find that nitrogen vacancies are too h…
Adatom Diffusion at GaN (0001) and (000bar1) Surfaces
T. Zywietz, J. Neugebauer, M. Scheffler
The diffusion of Ga and N adatoms has been studied for the technologically relevant wurtzite (000bar1) and (0001) surfaces employing density-functional theory. Our calculations rev…
Poisoning of Hydrogen Dissociation at Pd (100) by Adsorbed Sulfur Studied by ab initio Quantum Dynamics and ab initio Molecular Dynamics
Axel Gross, Ching-Ming Wei, Matthias Scheffler
We report calculations of the dissociative adsorption of H_2 at Pd (100) covered with 1/4 monolayer of sulfur using quantum dynamics as well as molecular dynamics and taking all si…
Reactions at surfaces studied by ab initio dynamics calculations
Axel Gross
Due to the development of efficient algorithms and the improvement of computer power it is now possible to map out potential energy surfaces (PES) of reactions at surfaces in great…
Density-functional study of hydrogen chemisorption on vicinal Si(001) surfaces
E. Pehlke, P. Kratzer
Relaxed atomic geometries and chemisorption energies have been calculated for the dissociative adsorption of molecular hydrogen on vicinal Si(001) surfaces. We employ density-funct…
Temperature dependent surface relaxations of Ag(111)
Jianjun Xie, Stefano de Gironcoli, Stefano Baroni +1
The temperature dependent surface relaxation of Ag(111) is calculated by density-functional theory. At a given temperature, the equilibrium geometry is determined by minimizing the…
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…
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…
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…
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…
Study of CO Oxidation over Ru(0001) at High Gas Pressures
C. Stampfl, M. Scheffler
Experiments performed at high gas partial pressures have demonstrated that the kinetics of the CO oxidation reaction at Ru(0001) is different and somewhat anomalous compared to tha…
Theory of Adsorption and Surfactant Effect of Sb on Ag (111)
Sabrina Oppo, Vincenzo Fiorentini, Matthias Scheffler
We present first-principles studies of the adsorption of Sb and Ag on clean and Sb-covered Ag (111). For Sb, the {\it substitutional} adsorption site is found to be greatly favored…
Reconstruction Mechanism of FCC Transition-Metal (001) Surfaces
Vincenzo Fiorentini, Michael Methfessel, Matthias Scheffler
The reconstruction mechanism of (001) fcc transition metal surfaces is investigated using a full-potential all-electron electronic structure method within density-functional theory…