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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 Eriksson^{1, 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 T_C 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)