SKM 2023 – scientific programme
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MA: Fachverband Magnetismus
MA 28: Bulk Materials: Soft and Hard Permanent Magnets
MA 28.4: Talk
Wednesday, March 29, 2023, 10:15–10:30, POT 6
Rare earth lean permanent magnets from computational design and the challenge of the 4f electrons — •H. C. Herper1, K. P. Skokov2, S. Ener2, P. Thunström1, L. V. B. Diop3, O. Gutfleisch2, and O. Eriksson1,4 — 1Department of Physics and Astronomy, Uppsala University, Sweden — 2Functional Materials, Department of Material Science, TU Darmstadt, Germany — 3Université de Lorraine, CNRS, IJL, Nancy, France — 4School of Science and Technology, Örebro University, Örebro, Sweden
Computational design has been proven to be a powerful tool to tailor properties of functional materials but it becomes challenging in presence of 4f electrons. Here, NdFe11Ti and YFe11Ti serve as prototypes for rare-earth (RE) lean or RE-free magnets with the ThMn12 structure. Though, for Sm (Ce) counterparts a core (valence) treatment was sufficient to describe the magnetic properties, the complex low temperature magnetism of NdFe11Ti could only be reproduced with an intermediate sized LDA+U or a DMFT approach (full potential LMTO). We compare our calculations to experimental values obtained from single crystals. The investigations clearly demonstrate the crucial dependence of the calculated magnetic properties of NdFe11Ti on the treatment of the 4f electrons.[1]
Using Nd1−xYxFe12−yTi1+y as a test case we investigated how far the strong dependence of the magnetic properties on the description of the Nd 4f states influences the prediction of new phases.
[1] H.C. Herper et al., Acta Materialia 242, 118473 (2023)