Regensburg 2025 – scientific programme

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MA: Fachverband Magnetismus

MA 45: Computational Magnetism

MA 45.6: Talk

Friday, March 21, 2025, 10:45–11:00, H18

Tuning Magnetic Anisotropy in Fe3Y Through Transition Metal Doping: An Ab-Initio High-Throughput Study — •Md Nur Hasan and Heike Herper — Department of Physics and Astronomy, Uppsala University, Box 516, SE-75120, Uppsala, Sweden

The advancement of permanent magnet systems is essential for various applications, including energy generation and information technology. This research focuses on developing and optimizing new permanent magnetic materials using an ab initio based first-principles approach. The Fe3Y system was initially selected for its in-plane magnetic anisotropy with a Curie temperature of 550 K, which, although advantageous, constrains its use in scenarios that require uniaxial (out-of-plane) anisotropy. The main goal of this study is to transition the magnetic anisotropy from the in-plane to a uniaxial configuration. Various transition metals were systematically introduced into both the Y and Fe sites of the Fe3Y structure to facilitate this shift. This doping approach enabled the tuning of the magnetic properties and provided insight into the mechanisms governing magnetic anisotropy. As a result, we identified several promising compositions with significant alterations in magnetic behavior, including systems that exhibit uniaxial anisotropy with Curie temperatures of ~ 550K, making them suitable for high-performance magnetic applications. Initial findings suggest that certain transition metal dopants can significantly modify spin-orbit coupling and crystal field effects, achieving the desired anisotropy realignment with the potential to discover a new category of high-performance permanent magnets.

Keywords: Ab-Initio High-Throughput Study; Tuning Magnetic Anisotropy; Fe3Y-based Systems; Permanent Magnet; Uniaxial Anisotropy