10.9k citations
- Lawrence Berkeley National LaboratoryUS499 papers
- Argonne National LaboratoryUS489 papers
- University of OxfordGB479 papers
- University of ChicagoUS478 papers
- The Ohio State UniversityUS475 papers
- University of PittsburghUS475 papers
- University College LondonGB469 papers
- University of LiverpoolGB467 papers
- University of MichiganUS467 papers
- Yale UniversityUS462 papers
- University of GenevaCH459 papers
- University of GlasgowGB458 papers
7 papers · 2 filters
Composition/structure directed search for new chalcogenide compounds
Alon Hever, Ohad Levy, Stefano Curtarolo +1
This work presents a simple scheme for finding new crystalline compounds by adapting structure types from neighbor atoms compounds. The approach is demonstrated for the selenide an…
Predicting cement microstructure and mechanical properties in hydrating cement paste with a Phase-Field model
Alexandre Sac-Morane, Katerina Ioannidou, Manolis Veveakis +1
Predicting the evolving microstructure of hydrating cement is essential for understanding and modeling its mechanical property development. Physics-based continuum approaches offer…
Nanoscale Polar Landscapes in Quantum Paraelectric SrTiO3
Yang Zhang, Suk Hyun Sung, Nishkarsh Agarwal +5
SrTiO3 is a textbook quantum paraelectric, with ferroelectricity purportedly suppressed by quantum fluctuations of ionic positions down to the lowest temperatures. The precise real…
AFLOW4: heading toward disorder
Simon Divilov, Hagen Eckert, Scott D. Thiel +10
AFLOW4 is the latest iteration of the AFLOW toolkit, specifically tailored to study high-entropy disordered materials. This upgrade includes innovative features like the Soliquidy…
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…
Spin-to-charge conversion at KTaO3(111) interfaces
Athby H. Al-Tawhid, Rui Sun, Andrew H. Comstock +3
Rashba spin-orbit coupling locks the spin with momentum of charge carriers at the broken inversion interfaces, which could generate a large spin galvanic response. Here, we demonst…