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
16 papers · 2 filters
Defect Formation Energies without the Band-Gap Problem: Combining DFT and GW for the Silicon Self-Interstitial
Patrick Rinke, Anderson Janotti, Matthias Scheffler +1
We present an improved method to calculate defect formation energies that overcomes the band-gap problem of Kohn-Sham density-functional theory (DFT) and reduces the self-interacti…
Quantum well states in two-dimensional gold clusters on MgO thin films
X. Lin, N. Nilius, H. -J. Freund +4
The electronic structure of ultra-small Au clusters on thin MgO/Ag(001) films has been analyzed by scanning tunneling spectroscopy and density functional theory. The clusters exhib…
Assessing the efficiency of first-principles basin-hopping sampling
Ralf Gehrke, Karsten Reuter
We present a systematic performance analysis of first-principles basin-hopping (BH) runs, with the target to identify all low-energy isomers of small Si and Cu clusters described w…
Ag-Cu alloy surfaces in an oxidizing environment: a first-principles study
Simone Piccinin, Catherine Stampfl, Matthias Scheffler
Recent experiments on model catalysts have shown that Ag-Cu alloys have improved selectivity with respect to pure silver for ethylene epoxidation. In this paper we review our first…
O- and H- induced surface core level shifts on Ru(0001): Prevalence of the additivity rule
S. Lizzit, Y. Zhang, K. L. Kostov +4
In previous work on adsorbate-induced surface core level shifts (SCLSs), the effects caused by O atom adsorption on Rh(111) and Ru(0001) were found to be additive: the measured shi…
Nature of Ar bonding to small Co_n^+ clusters and its effect on the structure determination by far-infrared absorption spectroscopy
Ralf Gehrke, Philipp Gruene, Andre Fielicke +2
Far-infrared vibrational spectroscopy by multiple photon dissociation has proven to be a very useful technique for the structural fingerprinting of small metal clusters. Contrary t…
First-principles statistical mechanics approach to step decoration at surfaces
Yongsheng Zhang, Karsten Reuter
Using a first-principles parameterized lattice-gas Hamiltonian we study the adsorbate ordering behavior at atomic steps of a Pd(100) surface exposed to an oxygen environment. We id…
Thermodynamics of the Heusler alloy Co_2-xMn_1+xSi: a combined density functional theory and cluster expansion study
Björn Hülsen, Peter Kratzer, Matthias Scheffler
Previous studies indicated that intrinsic point defects play a crucial role for the density of states of ferromagnetic half-metals in the band gap region: At large concentrations,…
On the accuracy of DFT exchange-correlation functionals for H bonds in small water clusters II: The water hexamer and van der Waals interactions
Biswajit Santra, Angelos Michaelides, Martin Fuchs +3
Second order Moeller-Plesset perturbation theory (MP2) at the complete basis set (CBS) limit and diffusion quantum Monte Carlo (DMC) are used to examine several low energy isomers…
Fingerprints for spin-selection rules in the interaction dynamics of O2 at Al(111)
Christian Carbogno, Joerg Behler, Axel Gross +1
We performed mixed quantum-classical molecular dynamics simulations based on first-principles potential-energy surfaces to demonstrate that the scattering of a beam of singlet O2 m…
Examination of the concept of degree of rate control by first-principles kinetic Monte Carlo simulations
Hakim Meskine, Sebastian Matera, Matthias Scheffler +2
The conceptual idea of degree of rate control (DRC) approaches is to identify the "rate limiting step" in a complex reaction network by evaluating how the overall rate of product f…
CO oxidation on Pd(100) at technologically relevant pressure conditions: A first-principles kinetic Monte Carlo study
Jutta Rogal, Karsten Reuter, Matthias Scheffler
The possible importance of oxide formation for the catalytic activity of transition metals in heterogenous oxidation catalysis has evoked a lively discussion over the recent years.…
Alloy surface segregation in reactive environments: A first-principles atomistic thermodynamics study of Ag3Pd(111) in oxygen atmospheres
John Kitchin, Karsten Reuter, Matthias Scheffler
We present a first-principles atomistic thermodynamics framework to describe the structure, composition and segregation profile of an alloy surface in contact with a (reactive) env…
Consistent set of band parameters for the group-III nitrides AlN, GaN, and InN
Patrick Rinke, Momme Winkelnkemper, Abdallah Qteish +3
We have derived consistent sets of band parameters (band gaps, crystal field-splittings, band gap deformation potentials, effective masses, Luttinger and EP parameters) for AlN, Ga…
Reduced Density Matrix Functional for Many-Electron Systems
S. Sharma, J. K. Dewhurst, N. N. Lathiotakis +1
Reduced density matrix functional theory for the case of solids is presented and a new exchange correlation functional based on a fractional power of the density matrix is introduc…
Screening in 2D: GW calculations for surfaces and thin films using the repeated-slab approach
Christoph Freysoldt, Philipp Eggert, Patrick Rinke +2
In the context of photoelectron spectroscopy, the approach has developed into the method of choice for computing excitation spectra of weakly correlated bulk systems and their…