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
26 papers · 2 filters
Hybrid Organic-Inorganic Perovskites as Promising Substrates for Pt Single-Atom Catalysts
Qiang Fu, Claudia Draxl
Single-atom catalysts (SACs) combine the best of two worlds by bridging heterogeneous and homogeneous catalysis. The superior catalytic properties of SACs, however, can hardly be e…
NOMAD 2018 Kaggle Competition: Solving Materials Science Challenges Through Crowd Sourcing
Christopher Sutton, Luca M. Ghiringhelli, Takenori Yamamoto +7
Machine learning (ML) is increasingly used in the field of materials science, where statistical estimates of computed properties are employed to rapidly examine the chemical space…
Two-to-three dimensional transition in neutral gold clusters: the crucial role of van der Waals interactions and temperature
Bryan R. Goldsmith, Jacob Florian, Jin-Xun Liu +6
We predict the structures of neutral gas-phase gold clusters (, = 513) at finite temperatures based on free-energy calculations obtained by replica-exchange ab initio…
High-entropy high-hardness metal carbides discovered by entropy descriptors
Pranab Sarker, Tyler Harrington, Cormac Toher +6
High-entropy materials have attracted considerable interest due to the combination of useful properties and promising applications. Predicting their formation remains the major hin…
Towards the growth of single-crystal boron nitride monolayer on Cu
Li Wang, Xiaozhi Xu, Leining Zhang +21
Atom-layered hexagonal boron nitride (hBN), with excellent stability, flat surface and large bandgap, has been reported to be the best 2D insulator to open up the great possibiliti…
Quasi-free-standing single-layer WS2 achieved by intercalation
Sanjoy K. Mahatha, Maciej Dendzik, Charlotte E. Sanders +4
Large-area and high-quality single-layer transition metal dichalcogenides can be synthesized by epitaxial growth on single-crystal substrates. An important advantage of this approa…
Uncovering the (un-)occupied electronic structure of a buried hybrid interface
S. Vempati, J. -C. Deinert, L. Gierster +10
The energy level alignment at organic/inorganic (o/i) semiconductor interfaces is crucial for any light-emitting or -harvesting functionality. Essential is the access to both occup…
Coordination corrected ab initio formation enthalpies
Rico Friedrich, Demet Usanmaz, Corey Oses +5
The correct calculation of formation enthalpy is one of the enablers of ab-initio computational materials design. For several classes of systems (e.g. oxides) standard density func…
Modulation of the Work Function by the Atomic Structure of Strong Organic Electron Acceptors on H-Si(111)
Haiyuan Wang, Sergey V. Levchenko, Thorsten Schultz +3
Advances in hybrid organic/inorganic architectures for optoelectronics can be achieved by understanding how the atomic and electronic degrees of freedom cooperate or compete to yie…
Machine-learned multi-system surrogate models for materials prediction
Chandramouli Nyshadham, Matthias Rupp, Brayden Bekker +6
Surrogate machine-learning models are transforming computational materials science by predicting properties of materials with the accuracy of ab initio methods at a fraction of the…
Test set for materials science and engineering with user-friendly graphic tools for error analysis: Systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximations
Igor Ying Zhang, Andrew J. Logsdail, Xinguo Ren +3
Understanding the applicability and limitations of electronic-structure methods needs careful and efficient comparison with accurate reference data. Knowledge of the quality and er…
Attosecond state-resolved carrier motion in quantum materials probed by soft X-ray XANES
Barbara Buades, Antonio Picon, Emma Berger +16
Recent developments in attosecond technology led to tabletop X-ray spectroscopy in the soft X-ray range, thus uniting the element- and state-specificity of core-level x-ray absorpt…
Artificial Intelligence for High-Throughput Discovery of Topological Insulators: the Example of Alloyed Tetradymites
Guohua Cao, Runhai Ouyang, Luca M. Ghiringhelli +4
Significant advances have been made in predicting new topological materials using high-throughput empirical descriptors or symmetry-based indicators. To date, these approaches have…
A peeling approach for integrated manufacturing of large mono-layer h-BN crystals
Ruizhi Wang, David G. Purdie, Ye Fang +8
Hexagonal boron nitride (h-BN) is the only known material aside from graphite with a structure composed of simple, stable, non-corrugated atomically thin layers. While historically…
AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids
Pinku Nath, Demet Usanmaz, David Hicks +5
Accelerating the calculations of finite-temperature thermodynamic properties is a major challenge for rational materials design. Reliable methods can be quite expensive, limiting t…
Magnetic field dependence of antiferromagnetic resonance in NiO
Zhe Wang, S. Kovalev, N. Awari +7
We report on measurements of magnetic field and temperature dependence of antiferromagnetic resonances in the prototypical antiferromagnet NiO. The frequencies of the magnetic reso…
AFLOW-CHULL: Cloud-oriented platform for autonomous phase stability analysis
Corey Oses, Eric Gossett, David Hicks +10
prediction of phase stability of materials is a challenging practice, requiring knowledge of all energetically-competing structures at formation conditions. Lar…
Analysis of Topological Transitions in Two-dimensional Materials by Compressed Sensing
Carlos Mera Acosta, Runhai Ouyang, Adalberto Fazzio +3
Quantum spin-Hall insulators (QSHIs), i.e., two-dimensional topological insulators (TIs) with a symmetry-protected band inversion, have attracted considerable scientific interest i…
Ultrafast relaxation dynamics of the antiferrodistortive phase in Ca doped SrTiO3
M. Porer, M. Fechner, E. Bothschafter +19
The ultrafast dynamics of the octahedral rotation in Ca:SrTiO3 is studied by time resolved x-ray diffraction after photo excitation over the band gap. By monitoring the diffraction…
Terahertz spectroscopy for all-optical spintronic characterization of the spin-Hall-effect metals Pt, W and CuIr
Tom Sebastian Seifert, Ngoc Minh Tran, Oliver Gueckstock +9
Identifying materials with an efficient spin-to-charge conversion is crucial for future spintronic applications. The spin Hall effect is a central mechanism as it allows for the in…
Structure and electronic properties of transition-metal/Mg bimetallic clusters at realistic temperatures and oxygen partial pressures
Shikha Saini, Debalaya Sarker, Pooja Basera +3
Composition, atomic structure, and electronic properties of TMMgO clusters (TM = Cr, Ni, Fe, Co, ) at realistic temperature and partial oxygen pressure…
Spinodal superlattices of topological insulators
Demet Usanmaz, Pinku Nath, Cormac Toher +5
Spinodal decomposition is proposed for stabilizing self-assembled interfaces between topological insulators (TIs) by combining layers of iso-structural and iso-valent TlBi ($X…
All-Electron, Real-Space Perturbation Theory for Homogeneous Electric Fields: Theory, Implementation, and Application within DFT
Honghui Shang, Nathaniel Raimbault, Patrick Rinke +3
Within density-functional theory, perturbation theory~(PT) is the state-of-the-art formalism for assessing the response to homogeneous electric fields and the associated material p…
AFLOW-SYM: Platform for the complete, automatic and self-consistent symmetry analysis of crystals
David Hicks, Corey Oses, Eric Gossett +6
Determination of the symmetry profile of structures is a persistent challenge in materials science. Results often vary amongst standard packages, hindering autonomous materials dev…