Regensburg 2022 – wissenschaftliches Programm
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MA: Fachverband Magnetismus
MA 32: Bulk Materials: Soft and Hard Permanent Magnets
MA 32.6: Vortrag
Donnerstag, 8. September 2022, 16:15–16:30, H43
First principles study of the complex magnetism in Ce2Fe17 — Alena Vishina1, Olle Eriksson1, 2, Anders Bergman1, and •Heike C. Herper1 — 1Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden — 2School of Science and Technology, Örebro University, Örebro, Sweden
With its comparably low cost and high magnetization the intermetallic Ce2Fe17 has potential to become a candidate for permanent magnets. Problems arising from the in-plane magnetocrystalline anisotropy and the low TC could be overcome by doping with light elements. Despite that, there is an ongoing debate regarding the magnetic phases in Ce2Fe17. While a large number of partially seemingly contradicting experimental findings have been reported, only few theoretical studies exist and they do not capture the experimental findings. Performing a comprehensive study of the magnetic properties of Ce2Fe17 we applied various approaches for the exchange-correlation functional to identify the best theoretical treatment of the system. To account for the mixed valent nature of Ce2Fe17 we tested several approximations including an analysis of the hybridization function. We used a combination of ab initio methods (VASP, FP-LMTO RSPt) to obtain geometrical and magnetic data including magnetic exchange parameters.
Our results [1] clearly show that the ground state is non-collinear with a strong FM component which explains the low magnetic moment reported in experiment. At 93 K the FM component vanishes and we observe correctly the transition to the helical state.
[1] A. Vishina et al., JALCOM 888, 161521 (2021)