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
15 papers · 2 filters
Partial dissociation of water on FeO(001): adsorbate induced charge and orbital order
Narasimham Mulakaluri, Rossitza Pentcheva, Maria Wieland +2
The interaction of water with FeO(001) is studied by density functional theory (DFT) calculations including an on-site Coulomb term. For isolated molecules dissociative ads…
Signatures of nonadiabatic O2 dissociation at Al(111): First-principles fewest-switches study
Christian Carbogno, Joerg Behler, Karsten Reuter +1
Recently, spin selection rules have been invoked to explain the discrepancy between measured and calculated adsorption probabilities of molecular oxygen reacting with Al(111). In t…
Preparation and photoemission investigation of bulk-like a-Mn films on W(110)
Yu. S. Dedkov, E. N. Voloshina, M. Richter
We report the successful stabilization of a thick bulk-like, distorted -Mn film with (110) orientation on a W(110) substrate. The observed overstructure for the Mn…
First-Principles Approach to Heat and Mass Transfer Effects in Model Catalyst Studies
Sebastian Matera, Karsten Reuter
We assess heat and mass transfer limitations in in situ studies of model catalysts with a first-principles based multiscale modeling approach that integrates a detailed description…
Azobenzene at Coinage Metal Surfaces: The Role of Dispersive van der Waals Interactions
Erik McNellis, Jorg Meyer, Karsten Reuter
We use different semi-empirical dispersion correction schemes to assess the role of long-range van der Waals interactions in the adsorption of the prototypical molecular switch azo…
Coupled cluster benchmarks of water monomers and dimers extracted from DFT liquid water: the importance of monomer deformations
Biswajit Santra, Angelos Michaelides, Matthias Scheffler
To understand the performance of popular density-functional theory (DFT) exchange-correlation (xc) functionals in simulations of liquid water, water monomers and dimers were extrac…
Oxygen adatoms at SrTiO3(001): A density-functional theory study
Hannes Guhl, Wolfram Miller, Karten Reuter
We present a density-functional theory study addressing the energetics and electronic structure properties of isolated oxygen adatoms at the SrTiO3(001) surface. Together with a su…
Induced magnetism of carbon atoms at the graphene/Ni(111) interface
M. Weser, Y. Rehder, Yu. S. Dedkov +5
We report an element-specific investigation of electronic and magnetic properties of the graphene/Ni(111) system. Using magnetic circular dichroism, the occurrence of an induced ma…
Controlling polarization at insulating surfaces: quasiparticle calculations for molecules adsorbed on insulator films
Christoph Freysoldt, Patrick Rinke, Matthias Scheffler
By means of quasiparticle-energy calculations in the G0W0 approach, we show for the prototypical insulator/semiconductor system NaCl/Ge(001) that polarization effects at the interf…
Overhauser's spin-density wave in exact-exchange spin density functional theory
S. Kurth, F. G. Eich
The spin density wave (SDW) state of the uniform electron gas is investigated in the exact exchange approximation of noncollinear spin density functional theory (DFT). Unlike in Ha…
Robustness of "cut and splice" genetic algorithms in the structural optimization of atomic clusters
Vladimir A. Froltsov, Karsten Reuter
We return to the geometry optimization problem of Lennard-Jones clusters to analyze the performance dependence of "cut and splice" genetic algorithms (GAs) on the employed populati…
Experimental and theoretical study of oxygen adsorption structures on Ag(111)
Joachim Schnadt, Jan Knudsen, Xiao Liang Hu +7
The oxidized Ag(111) surface has been studied by a combination of experimental and theoretical methods, scanning tunneling microscopy (STM), x-ray photoelectron spectroscopy (XPS),…
Stabilizing a Molecular Switch at Solid Surfaces: A Density-Functional Theory Study of Azobenzene at Cu(111), Ag(111), and Au(111)
Erik McNellis, Jorg Meyer, Abbas Dehghan Baghi +1
We present a density-functional theory trend study addressing the binding of the trans-cis conformational switch azobenzene (C6H5-N=N-C6H5) at three coinage metal surfaces. From th…
Structural stability, magnetic and electronic properties of Co2MnSi(001)/MgO heterostructures: A density functional theory study
B. Hülsen, M. Scheffler, P. Kratzer
A computational study of the epitaxial Co2MnSi(001)/MgO(001) interface relevant to tunneling magnetoresistive (TMR) devices is presented. Employing ab initio atomistic thermodynami…
The f-electron challenge: localized and itinerant states in lanthanide oxides united by GW@LDA+U
Hong Jiang, Ricardo I. Gomez-Abal, Patrick Rinke +1
Many-body perturbation theory in the GW approach is applied to lanthanide oxides, using the local-density approximation plus a Hubbard U correction (LDA+U) as the starting point. G…