409 citations · 1.1k across the 33 of their papers we have counts for
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Predicting the Curie temperature in substitutionally disordered alloys using a first-principles based model
Marian Arale Brännvall, Rickard Armiento, Björn Alling
When exploring new magnetic materials, the effect of alloying plays a crucial role for numerous properties. By altering the alloy composition, it is possible to tailor, e.g., the C…
Temperature dependence of the AB-lines and Optical Properties of the Carbon-Antisite Vacancy Pair in 4H-SiC
Oscar Bulancea-Lindvall, Joel Davidsson, Ivan G. Ivanov +4
Defects in semiconductors have in recent years been revealed to have interesting properties in the venture towards quantum technologies. In this regard, silicon carbide has shown g…
Evaluating and improving the predictive accuracy of mixing enthalpies and volumes in disordered alloys from universal pre-trained machine learning potentials
Luis Casillas-Trujillo, Abhijith S. Parackal, Rickard Armiento +1
The advent of machine learning in materials science opens the way for exciting and ambitious simulations of large systems and long time scales with the accuracy of ab-initio calcul…
Predicting the Curie temperature of magnetic materials with automated calculations across chemistries and structures
Marian Arale Brännvall, Gabriel Persson, Luis Casillas-Trujillo +2
We develop a technique for predicting the Curie temperature of magnetic materials using density functional theory calculations suitable to include in high-throughput frameworks. We…
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…