• Accepted Paper

Giant magnetocrystalline anisotropy energy in Fe-Co alloy under uniaxial compression: A first-principles prediction

Wojciech Marciniak, José Ángel Castellanos-Reyes, Joanna Marciniak, and Mirosław Werwiński

Phys. Rev. B - Accepted 3 September, 2026

DOI: https://doi.org/10.1103/trb5-yktf

Abstract

Uniaxially strained Fe–Co disordered alloys have emerged as promising candidates for cost-effective (especially Fe-rich alloy), high Curie temperature (both Fe-rich and Co-rich), rare-earth-free permanent magnets due to their high magnetocrystalline anisotropy energy (MAE). Using first-principles, fully relativistic calculations within the coherent potential approximation and Perdew-Burke-Ernzerhof exchange-correlation potential, we explore the MAE of tetragonal Fe–Co alloys under uniaxial compression. Our results reveal a previously uncharted region of high MAE (exceeding 3 MJ m−3) accessible via uniaxial compression. This phase, which lies between hexagonal close-packed and body-centered cubic structures, exhibits a high magnetic moment and Curie temperature, and thus offers a more stable candidate for experimental realization than the currently known high-MAE uniaxially strained Fe–Co.

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