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
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…
Novel Reconstruction mechanisms: A comparison between group-III-nitrides and "traditional" III-V-semiconductors
T. K. Zywietz, J. Neugebauer, M. Scheffler +1
We have studied the driving forces governing reconstructions on polar GaN surfaces employing first-principles total-energy calculations. Our results reveal properties not observed…
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…
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…
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…
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…
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…
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…
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…
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…
A two-step optimized measurement for the phase-shift
A. V. Chizhov, V. De Renzi, M. G. A. Paris
A two-step detection strategy is suggested for the precise measurement of the optical phase-shift. In the first step an unsharp, however, unbiased joint measurement of the phase an…