111 citations
- SINTEFNO8 papers
- Norwegian University of Science and TechnologyNO5 papers
- CEA GrenobleFR2 papers
- Centre for Electrochemical TechnologiesES2 papers
- Commissariat à l'Énergie Atomique et aux Énergies AlternativesFR2 papers
- Deutsches Zentrum für Luft- und Raumfahrt e. V. (DLR)DE2 papers
- École Polytechnique Fédérale de LausanneCH2 papers
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7 papers · 1 filter
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Emanuele Bosoni, Louis Beal, Marnik Bercx +42
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter phys…
Atomic-scale 3D imaging of individual dopant atoms in a complex oxide
K. A. Hunnestad, C. Hatzoglou, Z. M. Khalid +6
A small percentage of dopant atoms can completely change the physical properties of the host material. For example, chemical doping controls the electronic transport behavior of se…
Discarded gems: Thermoelectric performance of materials with band gap emerging at the hybrid-functional level
Kristian Berland, Ole Martin Løvvik, Rasmus Tranås
A finite electronic band gap is a standard filter in high-throughput screening of materials using density functional theory (DFT). However, because of the systematic underestimatio…
Common workflows for computing material properties using different quantum engines
Sebastiaan P. Huber, Emanuele Bosoni, Marnik Bercx +23
The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady increa…
Uniaxial Néel Vector Control in Perovskite Oxide Thin Films by Anisotropic Strain Engineering
K. Kjærnes, I. Hallsteinsen, R. V. Chopdekar +5
Antiferromagnetic thin films typically exhibit a multi-domain state, and control of the antiferromagnetic Néel vector is challenging as antiferromagnetic materials are robust to ma…
Crystallographic relationships of T-/S-phase aggregates in an Al-Cu-Mg-Ag alloy
Jonas K. Sunde, Duncan N. Johnstone, Sigurd Wenner +3
T-(Al20Cu2Mn3) phase dispersoids are important for limiting recovery and controlling grain growth in Al-Cu alloys. However, these dispersoids can also reduce precipitation hardenin…