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
20 papers · 1 filter
Production and deceleration of a pulsed beam of metastable NH () radicals
Sebastiaan Y. T. van de Meerakker, Irena Labazan, Steven Hoekstra +2
We report on the production of a pulsed molecular beam of metastable NH () radicals and present first results on the Stark deceleration of the NH () radic…
Geometry-induced pulse instability in microdesigned catalysts: the effect of boundary curvature
L. Qiao, I. G. Kevrekidis, C. Punckt +1
We explore the effect of boundary curvature on the instability of reactive pulses in the catalytic oxidation of CO on microdesigned Pt catalysts. Using ring-shaped domains of vario…
Quantum size effect in Pb(100) films: the role of symmetry and implication for film growth
Dengke Yu, Matthias Scheffler, Mats Persson
We show from density-functional calculations that Pb(100) thin films exhibit quantum size effect with a bilayer periodicity in film energies, film relaxations, and work functions,…
Effect of post-growth annealing on the optical properties of InAs/GaAs quantum dots: A tight-binding study
R. Santoprete, P. Kratzer, M. Scheffler +2
We present an atomistic study of the strain field, the one-particle electronic spectrum and the oscillator strength of the fundamental optical transition in chemically disordered I…
First-principles kinetic Monte Carlo simulations for heterogeneous catalysis, applied to the CO oxidation at RuO2(110)
Karsten Reuter, Matthias Scheffler
We describe a first-principles statistical mechanics approach enabling us to simulate the steady-state situation of heterogeneous catalysis. In a first step density-functional theo…
Nonequilibrium pattern formation in chiral Langmuir monolayers with transmembrane flows
Tatsuo Shibata, Alexander S. Mikhailov
Nonequilibrium Langmuir monolayers including a fraction of chiral molecules and subject to transmembrane flow are considered. The flow induces coherent collective precession of chi…
First-principles approach to Non-Collinear Magnetism: towards Spin-dynamics
S. Sharma, J. K. Dewhurst, C. Ambrosch-Draxl +6
A description of non-collinear magnetism in the framework of spin-density functional theory is presented for the exact exchange energy functional which depends explicitly on two-co…
Role of semicore states in the electronic structure of group-III nitrides: An exact exchange study
A. Qteish, A. I. Al-Sharif, M. Fuchs +3
The bandstructure of the zinc-blende phase of AlN, GaN, InN is calculated employing the exact-exchange (EXX) Kohn-Sham density-functional theory and a pseudopotential plane-wave ap…
Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces
Adam Kiejna, Georg Kresse, Jutta Rogal +3
We scrutinize the accuracy of the pseudopotential approximation in density-functional theory (DFT) calculations of surfaces by systematically comparing to results obtained within a…
Test of the isotropy of the speed of light using a continuously rotating optical resonator
Sven Herrmann, Alexander Senger, Evgeny Kovalchuk +2
We report on a test of Lorentz invariance performed by comparing the resonance frequencies of one stationary optical resonator and one continuously rotating on a precision air bear…
Phase diagram of the excitonic insulator
B. Hülsen, F. X. Bronold, H. Fehske +1
Motivated by recent experiments, which give strong evidence for an excitonic insulating phase in , we developed a scheme to quantitatively construct, for…
Quo vadis, cold molecules? - Editorial review
J. Doyle, B. Friedrich, R. V. Krems +1
We give a snapshot of the rapidly developing field of ultracold polar molecules abd walk the reader through the papers appearing in this topical issue.
Direct measurement of the radiative lifetime of vibrationally excited OH radicals
Sebastiaan Y. T. van de Meerakker, Nicolas Vanhaecke, Mark P. J. van der Loo +2
Neutral molecules, isolated in the gas-phase, can be prepared in a long-lived excited state and stored in a trap. The long observation time afforded by the trap can then be exploit…
First-principles study of thin magnetic transition-metal silicide films on Si(001)
Hua Wu, Peter Kratzer, Matthias Scheffler
In order to combine silicon technology with the functionality of magnetic systems, a number of ferromagnetic (FM) materials have been suggested for the fabrication of metal/semicon…
Discontinuity of the chemical potential in reduced-density-matrix-functional theory
N. Helbig, N. N. Lathiotakis, M. Albrecht +1
We present a novel method for calculating the fundamental gap. To this end, reduced-density-matrix-functional theory is generalized to fractional particle number. For each fixed pa…
Combining GW calculations with exact-exchange density-functional theory: An analysis of valence-band photoemission for compound semiconductors
Patrick Rinke, Abdallah Qteish, Joerg Neugebauer +2
We report quasiparticle-energy calculations of the electronic bandstructure as measured by valence-band photoemission for selected II-VI compounds and group-III-nitrides. By applyi…
Birhythmicity, Synchronization, and Turbulence in an Oscillatory System with Nonlocal Inertial Coupling
Vanessa Casagrande, Alexander S. Mikhailov
We consider a model where a population of diffusively coupled limit-cycle oscillators, described by the complex Ginzburg-Landau equation, interacts nonlocally via an inertial field…
An AC electric trap for ground-state molecules
Jacqueline van Veldhoven, Hendrick L. Bethlem, Gerard Meijer
We here report on the realization of an electrodynamic trap, capable of trapping neutral atoms and molecules in both low-field and high-field seeking states. Confinement in three d…
Jahn-Teller stabilization of a "polar" metal oxide surface: Fe3O4(001)
R. Pentcheva, F. Wendler, H. L. Meyerheim +3
Using ab initio thermodynamics we compile a phase diagram for the surface of Fe3O4(001) as a function of temperature and oxygen pressures. A hitherto ignored polar termination with…
Density-functional theory study of the initial oxygen incorporation in Pd(111)
Mira Todorova, Karsten Reuter, Matthias Scheffler
Pd(111) has recently been shown to exhibit a propensity to form a sub-nanometer thin surface oxide film already well before a full monolayer coverage of adsorbed O atoms is reached…