SKM 2023 – wissenschaftliches Programm

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MA: Fachverband Magnetismus

MA 28: Bulk Materials: Soft and Hard Permanent Magnets

MA 28.4: Vortrag

Mittwoch, 29. März 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. Eriksson^1,4 — 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 Nd_1−xY_xFe_12−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)