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
12 papers · 2 filters
To wet or not to wet? Dispersion forces tip the balance for water-ice on metals
Javier Carrasco, Biswajit Santra, Jiří Klimeš +1
Despite widespread discussion, the role of van der Waals dispersion forces in wetting remains unclear. Here we show that non-local correlations contribute substantially to the wate…
Magnetism in C or N-doped MgO and ZnO: density-functional study of impurity pairs
Hua Wu, Alessandro Stroppa, Sung Sakong +3
It is shown that substitution of C or N for O recently proposed as a way to create ferromagnetism in otherwise nonmagnetic oxide insulators is curtailed by formation of impurity pa…
Spatial corrugation and bonding of single layer graphene on Rh(111)
M. Fonin, M. Sicot, O. Zander +6
Topographic scanning tunneling microscopy (STM) images of epitaxial single layer graphene on the Rh(111) surface reveal that extended single crystalline graphene domains are produc…
Electronic and magnetic properties of the graphene-ferromagnet interface
Yu. S. Dedkov, M. Fonin
The article presents the work on the investigation of the surface structure as well as electronic and magnetic properties of graphene layer on a lattice matched surface of a ferrom…
Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron DFT
Paula Havu, Volker Blum, Ville Havu +2
The low-index surfaces of Au and Pt all tend to reconstruct, a fact that is of key importance in many nanostructure, catalytic, and electrochemical applications. Remarkably, some s…
Doped graphene as tunable electron-phonon coupling material
Claudio Attaccalite, Ludger Wirtz, Michele Lazzeri +2
We present a new way to tune the electron-phonon coupling (EPC) in graphene by changing the deformation potential with electron/hole doping. We show the EPC for highest optical bra…
Strong charge-transfer excitonic effects and Bose-Einstein exciton-condensate in graphane
Pierluigi Cudazzo, Claudio Attacalite, Ilya V. Tokatly +1
Using first principles many-body theory methods (GW+BSE) we demonstrate that optical properties of graphane are dominated by localized charge-transfer excitations governed by enhan…
Sodium: a charge-transfer insulator at high pressures
Matteo Gatti, Ilya V. Tokatly, Angel Rubio
By means of first-principles methods we analyze the optical response of transparent dense sodium as a function of applied pressure. We discover an unusual kind of charge-transfer e…
Water adsorption and dissociation on SrTiO3(001) revisited: A density-functional theory study
Hannes Guhl, Wolfram Miller, Karsten Reuter
We present a comprehensive density-functional theory study addressing the adsorption, dissociation and successive diffusion of water molecules on the two regular terminations of Sr…
Stacking and Registry Effects in Layered Materials: The Case of Hexagonal Boron Nitride
Noa Marom, Jonathan Bernstein, Jonathan Garel +4
The interlayer sliding energy landscape of hexagonal boron nitride (h-BN) is investigated via a van der Waals corrected density functional theory approach. It is found that the mai…
Structure and Correlation Effects in Semiconducting SrTiO
Young Jun Chang, Aaron Bostwick, Yong Su Kim +2
We have investigated the effects of structure change and electron correlation on SrTiO single crystals using angle-resolved photoemission spectroscopy. We show that the cubic…
Azobenzene versus 3,3',5,5'-tetra-tert-butyl-azobenzene (TBA) at Au(111): Characterizing the role of spacer groups
Erik R. McNellis, Christopher Bronner, Jorg Meyer +3
We present large-scale density-functional theory (DFT) calculations and temperature programmed desorption measurements to characterize the structural, energetic and vibrational pro…