439 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- University of GrazAT211 papers
- Graz University of TechnologyAT46 papers
- Austrian Academy of SciencesAT17 papers
- Centre National de la Recherche ScientifiqueFR16 papers
- University of ViennaAT16 papers
- Institute of High Energy PhysicsCN13 papers
- Justus-Liebig-Universität GießenDE13 papers
- Heidelberg UniversityDE11 papers
- European Southern ObservatoryCL8 papers
- GSI Helmholtz Centre for Heavy Ion ResearchDE7 papers
- Helmholtz-Zentrum Dresden-RossendorfDE7 papers
- Jožef Stefan InstituteSI7 papers
12 papers · 1 filter
Photoemission orbital tomography for excitons in organic molecules
Christian S. Kern, Andreas Windischbacher, Peter Puschnig
Driven by recent developments in time-resolved photoemission spectroscopy, we extend the successful method of photoemission orbital tomography (POT) to excitons. Our theory retains…
Biaxial growth of pentacene on rippled silica surfaces studied by rotating grazing incidence X-ray diffraction
Stefan Pachmajer, Oliver Werzer, Carlo Mennucci +2
Pentacene is known to grow on isotropic silicon oxide surfaces in a substrate-induced phase with fiber textured crystallites. This growth study reports on the growth of pentacene c…
Topological transitions to Weyl states in bulk BiSe: Effect of hydrostatic pressure and doping
Sudip Kumar Saha, Hrishit Banerjee, Manoranjan Kumar
BiSe, a layered three dimensional (3D) material, exhibits topological insulating properties due to presence of surface states and a band gap of 0.3 eV in the bulk. We study…
Electronic, vibrational, and electron-phonon coupling properties in SnSe and SnS under pressure
Gyanu Prasad Kafle, Christoph Heil, Hari Paudyal +1
The tin-selenide and tin-sulfide classes of materials undergo multiple structural transitions under high pressure leading to periodic lattice distortions, superconductivity, and to…
Half-metallic ferromagnetism in layered CdOHCl induced by hole doping
Hrishit Banerjee, Paolo Barone, Silvia Picozzi
Next-generation spintronic devices will benefit from low-dimensionality, ferromagnetism, and half-metallicity, possibly controlled by electric fields. We find these technologically…
Molecular anchoring stabilizes low valence Ni(I)TPP on copper against thermally induced chemical changes
Henning Maximilian Sturmeit, Iulia Cojocariu, Matteo Jugovac +14
Many applications of molecular layers deposited on metal surfaces, ranging from single-atom catalysis to on-surface magnetochemistry and biosensing, rely on the use of thermal cycl…
Evaluating Computational Shortcuts in Supercell-Based Phonon Calculations of Molecular Crystals: The Instructive Case of Naphthalene
Tomas Kamencek, Sandro Wieser, Hirotaka Kojima +4
Phonons crucially impact a variety of properties of organic semiconductor materials. For instance, charge- and heat transport depend on low-frequency phonons, while for other prope…
Understanding Phonon Properties in Isoreticular Metal-Organic Frameworks from First Principles
Tomas Kamencek, Natalia Bedoya-Martínez, Egbert Zojer
Metal-organic frameworks (MOFs) are crystalline materials consisting of metal centers and organic linkers forming open and porous structures. They have been extensively studied due…
Quasiparticle band structures and Fermi surfaces of bulk and monolayer NbS
Christoph Heil, Martin Schlipf, Feliciano Giustino
In this work we employ the approximation in the framework of the SternheimerGW method to investigate the effects of many-body corrections to the band structures and Fermi surf…
Unusual pressure-induced periodic lattice distortion in SnSe
Jianjun Ying, Hari Paudyal, Christoph Heil +3
We performed high pressure x-ray diffraction (XRD), Raman, and transport measurements combined with first-principles calculations to investigate the behavior of tin diselenide (SnS…
Orbital tomography of hybridized and dispersing molecular overlayers
Thomas Ules, Daniel Lüftner, Eva Maria Reinisch +3
With angle resolved photoemission experiments and \emph{ab-initio} electronic structure calculations, the pentacene monolayers on Ag(110) and Cu(110) are compared and contrasted al…
Experimental and theoretical electronic structure of quinacridone
Daniel Lüftner, Sivan Refaely-Abramson, Michael Pachler +4
The energy positions of frontier orbitals in organic electronic materials are often studied experimentally by (inverse) photoemission spectroscopy and theoretically within density…