Regensburg 2022 – wissenschaftliches Programm

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MA: Fachverband Magnetismus

MA 42: Magnetic Heuslers

MA 42.2: Vortrag

Freitag, 9. September 2022, 11:45–12:00, H48

Exploring all 3d-metal Heusler alloys for functional properties: density functional theory + Monte Carlo study — •Madhura Marathe and Heike C. Herper — Department of Physics and Astronomy, Uppsala University, 75120 Uppsala, Sweden.

The search for cost-effective and rare-earth metal free permanent magnets is essential for various applications. In this study, we explore a novel class of Heusler alloys consisting of all 3d-metals. We do high-throughput studies using an electronic structure database to search for X₂YZ-type Heuslers (X = Fe, Ni) with tetragonal symmetry and high magnetic moments. We perform density functional theory calculations to obtain the ground state structure, magnetic anisotropy energy (MAE) as well as the exchange interaction parameters J_ij for selected materials. Using the calculated J_ij’s, we map our system on a Heisenberg model and perform Monte Carlo simulations to calculate the Curie temperature. Through such multiscale modeling, we aim to identify potential candidates for permanent magnets. We find that for these systems J_ij’s have oscillations over a long range with both ferromagnetic and antiferromagnetic interactions, and it is essential to include these in the model to capture correct transition.