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
371 papers · 1 filter
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…
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…
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…
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…
-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…
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…
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,…
Conduction Band Structure and Ultrafast Dynamics of Ferroelectric -GeTe(111)
Geoffroy Kremer, Laurent Nicolaï, Frédéric Chassot +9
-GeTe(111) is a non-centrosymmetric ferroelectric (FE) material for which a significative lattice distortion combined with a strong spin-orbit interaction gives rise to giant Ra…
Efficient Band Structure Unfolding with Atom-centered Orbitals: General Theory and Application
Jingkai Quan, Nikita Rybin, Matthias Scheffler +1
Band structure unfolding is a key technique for analyzing and simplifying the electronic band structure of large, internally distorted supercells that break the primitive cell's tr…
Efficient Computation of the Long-Range Exact Exchange using an Extended Screening Function
Sebastian Kokott, Volker Blum, Matthias Scheffler
We introduce a computationally efficient screening for the Coulomb potential that also allows calculating approximated long-range exact exchange contributions with an accuracy simi…
Roadmap for Photonics with 2D Materials
F. Javier García de Abajo, D. N. Basov, Frank H. L. Koppens +145
Triggered by the development of exfoliation and the identification of a wide range of extraordinary physical properties in self-standing films consisting of one or few atomic layer…
Momentum-Resolved Signatures of Carrier Screening Effects on Electron-Phonon Coupling in MoS
Yiming Pan, Patrick-Nigel Hildebrandt, Daniela Zahn +5
Electron-phonon coupling is central to many condensed matter phenomena. Harnessing these effects for novel material functionality in materials always involves non-equilibrium elect…
Anomalous frequency scaling of acoustic phonon damping in nickel cavities fabricated by ps-laser delamination
Alba Viejo-Rodríguez, Andrea Rossetti, Marco Gandolfi +9
Single-shot picosecond (ps) laser induced delamination allows for the direct generation of suspended membranes from a continuous metallic film, offering a promising platform for co…
Bonding states underpinning structural transitions in IrTe observed with micro-ARPES
C. W. Nicholson, M. D. Watson, A. Pulkkinen +6
Competing interactions in low-dimensional materials can produce nearly degenerate electronic and structural phases. We investigate the staircase of structural phase transitions in…
Decoupling Many-Body Interactions in CeO2 (111) Oxygen Vacancy Structure: Insights from Machine-Learning and Cluster Expansion
Yujing Zhang, Zhong-Kang Han, Beien Zhu +7
Oxygen vacancies (VO's) are of paramount importance in influencing the properties and applications of ceria (CeO2). Yet, comprehending the distribution and nature of the VO's poses…
Element-specific ultrafast lattice dynamics in monolayer WSe2
H. Jung, S. Dong, D. Zahn +8
We study monolayer WSe2 using ultrafast electron diffraction. We introduce an approach to quantitatively extract atomic-site-specific information, providing an element-specific vie…
Efficient All-electron Hybrid Density Functionals for Atomistic Simulations Beyond 10,000 Atoms
Sebastian Kokott, Florian Merz, Yi Yao +6
Hybrid density functional approximations (DFAs) offer compelling accuracy for ab initio electronic-structure simulations of molecules, nanosystems, and bulk materials, addressing s…
Berry Curvature Signatures in Chiroptical Excitonic Transitions
Samuel Beaulieu, Shuo Dong, Viktor Christiansson +10
The topology of the electronic band structure of solids can be described by its Berry curvature distribution across the Brillouin zone. We theoretically introduce and experimentall…
Carrier-Density Control of the Quantum-Confined 1-TiSe Charge-Density-Wave
T. Jaouen, A. Pulkkinen, M. Rumo +9
Using angle-resolved photoemission spectroscopy, combined with first principle and coupled self-consistent Poisson-Schrödinger calculations, we demonstrate that potassium (K) atoms…
A Hybrid-DFT Study of Intrinsic Point Defects in (=Mo, W; =S, Se) Monolayers
Alaa Akkoush, Yair Litman, Mariana Rossi
Defects can strongly influence the electronic, optical and mechanical properties of 2D materials, making defect stability under different thermodynamic conditions crucial for mater…
Stress and heat flux via automatic differentiation
Marcel F. Langer, J. Thorben Frank, Florian Knoop
Machine-learning potentials provide computationally efficient and accurate approximations of the Born-Oppenheimer potential energy surface. This potential determines many materials…
Operando Characterization and Molecular Simulations Reveal the Growth Kinetics of Graphene on Liquid Copper during Chemical Vapor Deposition
Valentina Rein, Hao Gao, Hendrik H. Heenen +10
In recent years, liquid metal catalysts have emerged as a compelling choice for the controllable, large-scale, and high-quality synthesis of two-dimensional materials. At present,…