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
14 papers · 2 filters
Local-field effects on the plasmon dispersion of two-dimensional transition metal dichalcogenides
Pierluigi Cudazzo, Matteo Gatti, Angel Rubio
Two-dimensional transition-metal dichalcogenides (TMDs) are gaining increasing attention as alternative to graphene for their very high potential in optoelectronics applications. H…
Localized excited charge carriers generate ultrafast inhomogeneous strain in the multiferroic BiFeO
D. Schick, M. Herzog, H. Wen +7
We apply ultrafast X-ray diffraction with femtosecond temporal resolution to monitor the lattice dynamics in a thin film of multiferroic BiFeO after above-bandgap photoexcitati…
Interface dipoles of organic molecules on Ag(111) in hybrid density-functional theory
Oliver T. Hofmann, Viktor Atalla, Nikolaj Moll +2
We investigate the molecular acceptors 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA), 2,3,5,6-tetra uoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ), and 4,5,9,10-pyrene…
Efficient Gate-tunable light-emitting device made of defective boron nitride nanotubes: from ultraviolet to the visible
Claudio Attaccalite, Ludger Wirtz, Andrea Marini +1
Boron nitride is a promising material for nanotechnology applications due to its two-dimensional graphene-like, insulating, and highly-resistant structure. Recently it has received…
On the Accuracy of van der Waals Inclusive Density-Functional Theory Exchange-Correlation Functionals for Ice at Ambient and High Pressures
Biswajit Santra, Jiří Klimeš, Alexandre Tkatchenko +5
Density-functional theory (DFT) has been widely used to study water and ice for at least 20 years. However, the reliability of different DFT exchange-correlation (xc) functionals f…
Space Charge Transfer in Hybrid Inorganic/Organic Systems
Yong Xu, Oliver T. Hofmann, Raphael Schlesinger +9
We discuss density functional theory calculations of hybrid inorganic/organic systems (HIOS) that explicitly include the global effects of doping (i.e. position of the Fermi level)…
Concentration of Vacancies at Metal Oxide Surfaces: Case Study of MgO (100)
Norina A. Richter, Sabrina Sicolo, Sergey V. Levchenko +2
We investigate effects of doping on formation energy and concentration of oxygen vacancies at a metal oxide surface, using MgO (100) as an example. Our approach employs density-fun…
Thermodynamic equilibrium conditions of graphene films on SiC
Lydia Nemec, Volker Blum, Patrick Rinke +1
First-principles surface phase diagrams reveal that epitaxial monolayer graphene films on the Si side of 3C-SiC(111) can exist as thermodynamically stable phases in a narrow range…
Exploring the Bonding of Large Hydrocarbons on Noble Metals: Diindoperylene on Cu(111), Ag(111), and Au(111)
C. Bürker, N. Ferri, A. Tkatchenko +7
We present a benchmark study for the adsorption of a large pi-conjugated organic molecule on different noble metal surfaces, which is based on X-ray standing wave (XSW) measurement…
Stability and metastability of clusters in a reactive atmosphere: theoretical evidence for unexpected stoichiometries of MgMOx
Saswata Bhattacharya, Sergey V. Levchenko, Luca M. Ghiringhelli +1
By applying a genetic algorithm in a cascade approach of increasing accuracy, we calculate the composition and structure of MgMOx clusters at realistic temperatures and oxygen pres…
Self-consistent GW: All-electron implementation with localized basis functions
Fabio Caruso, Patrick Rinke, Xinguo Ren +2
This paper describes an all-electron implementation of the self-consistent GW (sc-GW) approach -- i.e. based on the solution of the Dyson equation -- in an all-electron numeric ato…
Exploring Morphology-Activity Relationships: Ab Initio Wulff Construction for RuO2 Nanoparticles under Oxidizing Conditions
Tongyu Wang, Jelena Jelic, Dirk Rosenthal +1
We present a density-functional theory based Wulff construction of the equilibrium shape of RuO2 particles in an oxygen environment. The obtained intricate variations of the crysta…
An Artificially Lattice Mismatched Graphene/Metal Interface: Graphene/Ni/Ir(111)
D. Pacilé, P. Leicht, M. Papagno +11
We report the structural and electronic properties of an artificial graphene/Ni(111) system obtained by the intercalation of a monoatomic layer of Ni in graphene/Ir(111). Upon inte…
Visualizing Atomic-Scale Negative Differential Resistance in Bilayer Graphene
Keun Su Kim, Tae-Hwan Kim, Andrew L. Walter +4
We investigate the atomic-scale tunneling characteristics of bilayer graphene on silicon carbide using the scanning tunneling microscopy. The high-resolution tunneling spectroscopy…