Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Centre National de la Recherche ScientifiqueFR1.8k papers
- Deutsches Elektronen-Synchrotron DESYDE1.7k papers
- Lawrence Berkeley National LaboratoryUS1.7k papers
- Institut National de Physique Nucléaire et de Physique des ParticulesFR1.7k papers
- TU Dortmund UniversityDE1.6k papers
- Heidelberg UniversityDE1.6k papers
- The Ohio State UniversityUS1.6k papers
- Stockholm UniversitySE1.6k papers
- Commissariat à l'Énergie Atomique et aux Énergies AlternativesFR1.5k papers
- University of California, IrvineUS1.5k papers
- Johannes Gutenberg University MainzDE1.5k papers
- Laboratoire de Physique Nucléaire et de Hautes ÉnergiesFR1.5k papers
224 papers · 1 filter
Platform and Framework for Time-Resolved Nanoscale Thermal Transport Measurements in STEM
Mairi McCauley, Joel Martis, Ondrej L. Krivanek +12
Understanding heat transport at the nanometer scale is critical for semiconductor devices, quantum materials, and thermal management of nanostructures, yet direct local measurement…
Real-time exciton dynamics in two-dimensional materials under ultrashort laser pulses
Dmitry Tumakov, Daria Popova-Gorelova
The optical response of two-dimensional materials is often significantly impacted by excitonic effects due to the reduced screening of attractive Coulomb interactions in low-dimens…
ML-guided screening of chalcogenide perovskites as solar energy materials
Diego A. Garzón, Lauri Himanen, Luisa Andrade +2
Chalcogenide perovskites have emerged as promising absorber materials for next-generation photovoltaic devices, yet their experimental realization remains limited by competing phas…
Optical properties of Fermi polarons in a GaInP/MoSe2 monolayer heterostructure
Hangyong Shan, Max Waldherr, Diksha Diksha +15
Engineering optical properties, such as luminescence purity and charge transfer, is crucial for harnessing the application potential of atomically thin transition metal dichalcogen…
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…
-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…
First-principles approach to ultrafast pump-probe spectroscopy in solids
Lu Qiao, Ronaldo Rodrigues Pela, Claudia Draxl
Pump-probe spectroscopy is a powerful tool to study ultrafast exciton dynamics, revealing the underlying complex interactions on the electronic scale. Despite significant advances…
Phenothiazine-Based Self-Assembled Monolayer with Thiophene Head Groups Minimizes Buried Interface Losses in Tin Perovskite Solar Cells
Valerio Stacchini, Madineh Rastgoo, Mantas Marčinskas +12
Self-assembled monolayers (SAMs) have revolutionized the fabrication of lead-based perovskite solar cells, but they remain underexplored in tin perovskite systems. PEDOT is the mat…
Terahertz resonant emission by optically excited infrared-active shear phonons in KY(MoO4)2
D. Kamenskyi, K. Vasin, L. Prodan +4
Generation of the monochromatic electromagnetic radiation in the terahertz (THz) range of frequencies for many decades remanes a chellenging task. Here we demonstrate the emission…
Electronic Correlations in Multiferroic van der Waals CuCrPS6: Insights From X-Ray Spectroscopy and DFT
Yefei Guo, Jiali Yang, Junhao Zhou +6
The electronic structure of high-quality van der Waals multiferroic CuCrPS6 crystals was investigated applying photoelectron spectroscopy methods in combination with DFT analys…
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…
An atomic-scale perspective on individual thiol-terminated molecules anchored to single S vacancies in MoS
J. Rika Simon, Dmitrii Maksimov, Christian Lotze +7
Sulphur vacancies in MoS on Au(111) have been shown to be negatively charged as reflected by a Kondo resonance. Here, we use scanning tunneling microscopy to show that these va…
Resistive and ballistic phonon transport in -GaO
R. Ahrling, R. Mitdank, A. Popp +4
The anisotropic thermal conductivity and the phonon mean free path (mfp) in monoclinic -GaO single crystals and homoepitaxial films of several m were determined using…
MADAS -- A Python framework for assessing similarity in materials-science data
Martin Kuban, Santiago Rigamonti, Claudia Draxl
Computational materials science produces large quantities of data, both in terms of high-throughput calculations and individual studies. Extracting knowledge from this large and he…
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…
Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
Matthew L. Evans, Johan Bergsma, Andrius Merkys +56
The Open Databases Integration for Materials Design (OPTIMADE) application programming interface (API) empowers users with holistic access to a growing federation of databases, enh…
Accurate and efficient prediction of the band gaps and optical spectra of chalcopyrite semiconductors from a non-empirical range-separated dielectric-dependent hybrid: Comparison with many-body perturbation theory
Arghya Ghosh, Subrata Jana, Dimple Rani +3
The accurate prediction of electronic and optical properties in chalcopyrite semiconductors has been a persistent challenge for density functional theory (DFT) based approaches. Ad…
Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework
Sheng Bi, Christian Carbogno, Igor Ying Zhang +1
Semilocal density-functional approximations (DFAs), including the state-of-the-art SCAN functional, are plagued by the self-interaction error (SIE). While this error is explicitly…
Surface doping of rubrene single crystals by molecular electron donors and acceptors
Christos Gatsios, Andreas Opitz, Dominique Lungwitz +9
The surface molecular doping of organic semiconductors can play an important role in the development of organic electronic or optoelectronic devices. Single-crystal rubrene remains…
Beyond the Tamura model of phonon-isotope scattering
Nakib H. Protik, Claudia Draxl
The Tamura model is a particular type of 1 Born approximation of the phonon-isotope scattering problem. The expression for the mode-resolved phonon-isotope scattering…
Critical assessment of calculations for 2D materials: the example of monolayer MoS
Ronaldo Rodrigues Pela, Cecilia Vona, Sven Lubeck +3
Two-dimensional (2D) materials combine many fascinating properties that make them more interesting than their three-dimensional counterparts for a variety of applications. For exam…
Interface Modification for Energy Levels Alignment and Charge Extraction in CsPbI Perovskite Solar Cells
Zafar Iqbal, Fengshuo Zu, Artem Musiienko +12
In perovskite solar cells (PSCs) energy levels alignment and charge extraction at the interfaces are the essential factors directly affecting the device performance. In this work,…
Tuning the Magnetism in Ultrathin CrxTey Films by Lattice Dimensionality
Guangyao Miao, Minghui Gu, Nuoyu Su +7
Two-dimensional (2D) magnetic transition metal compounds with atomic thickness exhibit intriguing physics in fundamental research and great potential for device applications. Under…
Electronic Structure and Optical Properties of Tin Iodide Solution Complexes
Freerk Schütt, Ana M. Valencia, Caterina Cocchi
The emerging interest in tin-halide perovskites demands a robust understanding of the fundamental properties of these materials starting from the earliest steps of their synthesis.…