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
9 papers · 2 filters
Hydrogen dissociation on metal surfaces - a model system for reactions on surfaces
Axel Gross
Reactions on surfaces play an important role in many technological applications. Since these processes are often rather complex, one tries to understand single steps of these compl…
Coadsorption of CO and O on Ru(0001): A structural analysis by density functional theory
C. Stampfl, M. Scheffler
Knowledge of the atomic geometry of a surface is a prerequisite for any detailed understanding of the surface's electronic structure and chemical properties. Previous studies have…
Theoretical analysis of the electronic structure of the stable and metastable c(2x2) phases of Na on Al(001): Comparison with angle-resolved ultra-violet photoemission spectra
C. Stampfl, K. Kambe, R. Fasel +2
Using Kohn-Sham wave functions and their energy levels obtained by density-functional-theory total-energy calculations, the electronic structure of the two c(2x2) phases of Na on A…
Effect of the cluster size in modeling the H_2 desorption and dissociative adsorption on Si(001)
E. Penev, P. Kratzer, M. Scheffler
Three different clusters, Si_9H_12, Si_15H_16, and Si_21H_20, are used in density-functional theory calculations in conjunction with ab initio pseudopotentials to study how the ene…
Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
Martin Fuchs, Matthias Scheffler
The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout th…
First-principles calculation of the thermal properties of silver
Jianjun Xie, Stefano de Gironcoli, Stefano Baroni +1
The thermal properties of silver are calculated within the quasi-harmonic approximation, by using phonon dispersions from density-functional perturbation theory, and the pseudopote…
The influence of surface stress on the equilibrium shape of strained quantum dots
N. Moll, M. Scheffler, E. Pehlke
The equilibrium shapes of InAs quantum dots (i.e., dislocation-free, strained islands with sizes >= 10,000 atoms) grown on a GaAs (001) substrate are studied using a hybrid approac…
The hematite (alpha-Fe_2 O_3) (0001) surface: evidence for domains of distinct chemistry
X. -G. Wang, W. Weiss, Sh. K. Shaikhutdinov +5
Using spin-density functional theory we investigated various possible structures of the hematite (0001) surface. Depending on the ambient oxygen partial pressure, two geometries ar…
Bridging the length and time scales: from ab initio electronic structure calculations to macroscopic proportions
Paolo Ruggerone, Alex Kley, Matthias Scheffler
Density functional theory (DFT) primarily provides a good description of the electronic structure. Thus, DFT primarily deals with length scales as those of a chemical bond, i.e. 10…