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
17 papers · 2 filters
First-principles investigation of Ag-Cu alloy surfaces in an oxidizing environment
Simone Piccinin, Catherine Stampfl, Matthias Scheffler
In this paper we investigate by means of first-principles density functional theory calculations the (111) surface of the Ag-Cu alloy under varying conditions of pressure of the su…
Effect of surface nanostructure on temperature programmed reaction spectroscopy: First-principles kinetic Monte Carlo simulations of CO oxidation at RuO2(110)
Michael Rieger, Jutta Rogal, Karsten Reuter
Using the catalytic CO oxidation at RuO2(110) as a showcase, we employ first-principles kinetic Monte Carlo simulations to illustrate the intricate effects on temperature programme…
Morphology of graphene thin film growth on SiC(0001)
Taisuke Ohta, Farid El Gabaly, Aaron Bostwick +6
Epitaxial films of graphene on SiC(0001) are interesting from a basic physics as well as applications-oriented point of view. Here we study the emerging morphology of in-vacuo prep…
On how good DFT exchange-correlation functionals are for H bonds in small water clusters: Benchmarks approaching the complete basis set limit
Biswajit Santra, Angelos Michaelides, Matthias Scheffler
The ability of several density-functional theory (DFT) exchange-correlation functionals to describe hydrogen bonds in small water clusters (dimer to pentamer) in their global minim…
Ultrathin oxides: bulk-oxide-like model surfaces or unique films?
Christoph Freysoldt, Patrick Rinke, Matthias Scheffler
To better understand the electronic and chemical properties of wide-gap oxide surfaces at the atomic scale, experimental work has focused on epitaxial films on metal substrates. Re…
Polarized emission lines from A- and B-type excitonic complexes in single InGaN/GaN quantum dots
M. Winkelnkemper, R. Seguin, S. Rodt +5
Cathodoluminescence measurements on single InGaN/GaN quantum dots (QDs) are reported. Complex spectra with up to five emission lines per QD are observed. The lines are polarized al…
Towards an exact treatment of exchange and correlation in materials: Application to the "CO adsorption puzzle" and other systems
Qing-Miao Hu, Karsten Reuter, Matthias Scheffler
It is shown that the errors of present-day exchange-correlation (xc) functionals are rather short ranged. For extended systems the correction can therefore be evaluated by analyzin…
Non-adiabatic Effects in the Dissociation of Oxygen Molecules at the Al(111) Surface
Jorg Behler, Karten Reuter, Matthias Scheffler
The measured low initial sticking probability of oxygen molecules at the Al(111) surface that had puzzled the field for many years was recently explained in a non-adiabatic picture…
Orbital currents in the Colle-Salvetti correlation energy functional and the degeneracy problem
S. Pittalis, S. Kurth, S. Sharma +1
Popular density functionals for the exchange-correlation energy typically fail to reproduce the degeneracy of different ground states of open-shell atoms. As a remedy, functionals…
Comparison of exact-exchange calculations for solids in current-spin-density- and spin-density-functional theory
S. Sharma, S. Pittalis, S. Kurth +3
The relative merits of current-spin-density- and spin-density-functional theory are investigated for solids treated within the exact-exchange-only approximation. Spin-orbit splitti…
Role of the electric field in surface electron dynamics above the vacuum level
J. I. Pascual, C. Corriol, G. Ceballos +6
Scanning tunneling spectroscopy (STS) is used to study the dynamics of hot electrons trapped on a Cu(100) surface in field emission resonances (FER) above the vacuum level. Differe…
Representing molecule-surface interactions with symmetry-adapted neural networks
Jorg Behler, Sonke Lorenz, Karsten Reuter
The accurate description of molecule-surface interactions requires a detailed knowledge of the underlying potential-energy surface (PES). Recently, neural networks (NNs) have been…
Density-functional theory study of half-metallic heterostructures: interstitial Mn in Si
Hua Wu, Peter Kratzer, Matthias Scheffler
Using density-functional theory within the generalized gradient approximation, we show that Si-based heterostructures with 1/4 layer -doping of {\em interstitial} Mn (Mn$_{\math…
Vertex corrections in localized and extended systems
Andrew J. Morris, Martin Stankovski, Kris T. Delaney +3
Within many-body perturbation theory we apply vertex corrections to various closed-shell atoms and to jellium, using a local approximation for the vertex consistent with starting t…
CO oxidation at Pd(100): A first-principles constrained thermodynamics study
Jutta Rogal, Karsten Reuter, Matthias Scheffler
The possible formation of oxides or thin oxide films (surface oxides) on late transition metal surfaces is recently being recognized as an essential ingredient when aiming to under…
On the accuracy of first-principles lateral interactions: Oxygen at Pd(100)
Yongsheng Zhang, Volker Blum, Karsten Reuter
We employ a first-principles lattice-gas Hamiltonian (LGH) approach to determine the lateral interactions between O atoms adsorbed on the Pd(100) surface. With these interactions w…
Control of fine-structure splitting and excitonic binding energies in selected individual InAs/GaAs quantum dots
R. Seguin, A. Schliwa, T. D. Germann +8
A systematic study of the impact of annealing on the electronic properties of single InAs/GaAs quantum dots (QDs) is presented. Single QD cathodoluminescence spectra are recorded t…