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
987 papers
The influence of the binding energy on Compton-scattering-driven ionization
N. Melzer, M. Kircher, G. Kastirke +31
We present a comprehensive study of Compton scattering of 20 keV photons by bound electrons over a wide range of binding energies (Ne 2p, Ne 2s, C 1s, O 1s, and Ne 1s orbitals). In…
Photoinduced enhancement of chemical shift sensitivity to local vibrations
Ana Martínez Gutiérrez, Oliver Alexander, Pablo Estévez Alonso +26
The advent of novel free-electron laser sources enabling time-resolved x-ray photoelectron spectroscopy (tr-XPS) provides a unique opportunity to monitor local chemical environment…
Physics-informed time-series forecasting of perovskite photoluminescence stability
Alexander Wieczorek, Manuel Kober-Czerny, Fábio Lopes +5
Accelerated ageing using elevated temperatures and illumination is one of the most common methods to rapidly study the stability of novel semiconductor materials. However, as the p…
Nanoscale Confinement Enhances Ultrafast Demagnetization
Yoav William Windsor, Tobias Lojewski, Moumita Kundu +21
Nanoscale miniaturization has revolutionized the field of spintronics by enabling exponential growth in areal bit density. A similar leap is also expected in device speeds through…
Ultrafast Nano-Imaging and Optical Control of Hyperbolic Phonon Polaritons at hBN/WS Heterojunctions
Kazuki Kamada, Keisuke Shinokita, Fanyu Zeng +7
Manipulating nanoscale light-matter interactions on ultrafast time scales is indispensable for future polaritonic devices. Hyperbolic phonon polaritons (HPhPs) in van der Waals mat…
Controlling isomer population using a dual-oscillator infrared free-electron laser
América Y. Torres-Boy, Anoushka Ghosh, Myles B. T. Osenton +8
We report on the control and characterization of the isomer population of ions inside superfluid helium nanodroplets, using two-color operation of a dual-oscillator infrared free-e…
All-electron Quasiparticle Self-consistent GW for Molecules and Periodic Systems within the Numerical Atomic Orbital Framework
Bohan Jia, Min-Ye Zhang, Ziqing Guan +2
We report an all-electron implementation of the quasiparticle self-consistent GW (QSGW) method for molecular and periodic systems within the framework of numerical atomic orbitals…
Low-scaling \textit{GW} calculations of quasi-particle energies for extended systems within the numerical atomic orbital framework
Min-Ye Zhang, Peize Lin, Rong Shi +1
The many-body perturbation theory within the approximation is a widely used method for describing the electronic band structures in real materials. Its application to large-sc…
Emergence of a Luttinger Liquid Phase in an Array of Chiral Molecules
Muhammad Arsalan Ali Akbar, Bretislav Friedrich, Sabre Kais
We propose a robust platform for simulating chiral quantum magnetism using linear arrays of trapped asymmetric top molecules, specifically 1,2-propanediol ($\mathrm{C_{3}H_{8}O_{2}…
Probing the structure of cyclic hydrocarbon molecules with X-ray-induced Coulomb explosion imaging
Kurtis D. Borne, Rebecca Boll, Thomas M. Baumann +27
Coulomb explosion imaging (CEI) is a powerful experimental technique that maps a molecule's geometric structure onto the momenta of ionic molecular fragments produced by rapid mult…
Discontinuous character of the ultrafast exciton Mott transition in monolayer WS
Subhadra Mohapatra, Samuel Palato, Nicholas Olsen +2
There are conflicting predictions and reports on the character of the exciton Mott transition (EMT) in monolayer transition metal dichalcogenides. It could be either a discontinuou…
Moiré pattern multiplicity driven by electronic effects in two-dimensional CrCl3/Au heterostructures
Eugenio Gambari, Hugo Le Du, Mathieu Lizée +7
Moiré patterns are a central motif in van der Waals heterostructures arising from the superposition of two-dimensional (2D) incommensurate lattices. These patterns reveal a wealth…
Uncovering surface states of the Dirac semimetal BaMg2Bi2
A. De Vita, J. Bakkelund, H. Świątek +13
BaMg2Bi2 is a Dirac semimetal characterized by a simple Dirac cone crossing the Fermi level at the center of the Brillouin zone, protected by C3 rotational symmetry. Together with…
Valence Modifications in Hygroscopic VI3 Degraded Crystals via Soft X-Ray Synchrotron Radiation
A. De Vita, V. Polewczyk, G. Panaccione +1
Among van der Waals crystals, transition metal trihalide VI3 has driven attention for its magnetic and orbital properties. However, its chemical instability under ambient condition…
Generative Modeling Enables Molecular Structure Retrieval from Coulomb Explosion Imaging
Xiang Li, Till Jahnke, Rebecca Boll +12
Capturing the structural changes that molecules undergo during chemical reactions in real space and time is a long-standing dream and an essential prerequisite for understanding an…
Reduced Basis Approach for Convection-Diffusion Equations with Non-Linear Boundary Reaction Conditions
Sebastian Matera, Christian Merdon, Daniel Runge
This paper aims at an efficient strategy to solve drift-diffusion problems with non-linear boundary conditions as they appear, e.g., in heterogeneous catalysis. Since the non-linea…
Photoelectron Spectroscopy and Circular Dichroism of an Open-Shell Organometallic Camphor Complex
Viktoria Brandt, Michele Pugini, Nikolas Kaltsoyannis +4
We present an investigation of one-photon valence-shell photoelectron spectroscopy and photoelectron circular dichroism (PECD) for the chiral molecule (1R,4R)-3-(heptafluorobutyryl…
-GaO(001) surface reconstructions from first principles and experiment
Konstantin Lion, Piero Mazzolini, Kingsley Egbo +4
We present a comprehensive investigation of reconstructions on -GaO(001) combining first-principles calculations with experimental observations. Using ab initio atomisti…
MC3D: The Materials Cloud computational database of experimentally known stoichiometric inorganics
Sebastiaan P. Huber, Michail Minotakis, Marnik Bercx +7
DFT is a widely used method to compute properties of materials, which are often collected in databases and serve as valuable starting points for further studies. In this article, w…
About carrier's self-trapping and dynamical Rashba splitting in the two-dimensional hybrid perovskite (BA)(MA)PbI
W. Qi, S. Ponzoni, G. Huitric +13
Time- and Angle-Resolved Photoelectron Spectroscopy (tr-ARPES) is employed to monitor photoexcited electrons in the two-dimensional hybrid perovskite (BA)(MA)PbI…
Wrinkle Mediated Phase Transitions in InSe
Joseph L. Spellberg, Lina Kodaimati, Atreyie Ghosh +2
Crystalline phase transitions in two-dimensional materials enable precise control over electronic and ferroic properties, making them attractive materials for memory and energy sto…
Dissecting intervalley coupling mechanisms in monolayer transition metal dichalcogenides
Oleg Dogadov, Henry Mittenzwey, Micol Bertolotti +8
Monolayer (1L) transition metal dichalcogenides (TMDs) provide a unique opportunity to control the valley degree of freedom of optically excited charge carriers due to the spin-val…
Orbital mixing and strong Hund's coupling stabilize spin order in van der Waals ferromagnet CrI3
Alessandro De Vita, Srdjan Stavrić, Roberto Sant +8
Recent years have seen a vast increase in research into van der Waals magnetic materials. In many of these systems, magnetism is introduced via light 3d-transition metal elements,…
On Boltzmann Averaging in Ab Initio Thermodynamics
Hendrik H. Heenen, Karsten Reuter
Ab initio thermodynamics is a widespread, computationally efficient approach to predict the stable configuration of a surface in contact with a surrounding (gas or liquid) environm…