8 papers
Color Centers in Cubic Boron Nitride
William Stenlund, Joel Davidsson, Viktor Ivády +2
Cubic boron nitride (c-BN) is a wide-bandgap semiconductor (WBGS) with potential applications in both power electronics and quantum technologies. Color centers in WBGS can be used…
High-Throughput Quantification of Altermagnetic Band Splitting
Ali Sufyan, Brahim Marfoua, J. Andreas Larsson +2
Altermagnetism represents a recently established class of collinear magnetism that combines zero net magnetization with momentum-dependent spin polarization, enabled by symmetry co…
Symmetry-restricted energy landscapes as a benchmark for machine learned interatomic potentials
Abhijith S Parackal, Rickard Armiento, Florian Trybel
Machine learned interatomic potentials (MLIPs) are becoming a standard method for DFT-level accurate molecular dynamics simulation and large-scale studies of crystal energetics. In…
Screening 39 billion protostructures for materials discovery
Abhijith S Parackal, Florian Trybel, Felix Andreas Faber +1
Large-scale computational surveys are increasingly used to map the landscape of stable crystalline materials. We report a high-throughput energy screening of inorganic crystals tha…
WyckoffDiff -- A Generative Diffusion Model for Crystal Symmetry
Filip Ekström Kelvinius, Oskar B. Andersson, Abhijith S. Parackal +3
Crystalline materials often exhibit a high level of symmetry. However, most generative models do not account for symmetry, but rather model each atom without any constraints on its…
High-Throughput Exploration of NV-like Color Centers Across Host Materials
Oscar Groppfeldt, Joel Davidsson, Rickard Armiento
Point defects in semiconductors offer a promising platform for advancing quantum technologies due to their localized energy states and controllable spin properties. Prior research…