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arXiv · 2505.08416

DFT Investigation of Magnetocrystalline Anisotropy in Fe, Co, Pd0.97Co0.03 and Pd0.97Fe0.03 systems: From Bulk to Thin-Films

Irina I. Piyanzina·Regina M. Burganova·Hayk Zakaryan·Zarina I. Minnegulova·Igor V. Yanilkin·Amir I. Gumarov
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Abstract

The nature of low-impurity ferromagnetism remains a challenging problem in the solid-state community due to the strong dependence of magnetic properties on composition, concentration, and structural geometry of diluted alloys. To address this, we performed a density functional theory study of magnetocrystalline anisotropy in Fe, Co, Pd0.97Co0.03, and Pd0.97Fe0.03 systems across bulk, monolayer, and thin-film geometries. Non-collinear spin-orbit calculations were employed to evaluate the magnetocrystalline anisotropy energies, supported by analysis of atomic-, spin-, and orbital-resolved densities of states. The results revealed that Fe and Co exhibit opposite easy-axis orientation depending on geometry. At the same time, even 3% Co-doping in Pd is sufficient to induce anisotropy trends resembling those of pure Co. In contrast, Fe-Pd system at the same concentration do not reproduce the anisotropy of pure Fe, showing isotropic behavior in bulk.

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Irina I. Piyanzina, Regina M. Burganova, Hayk Zakaryan, Zarina I. Minnegulova, Igor V. Yanilkin, Amir I. Gumarov. 2025-05-13. DFT Investigation of Magnetocrystalline Anisotropy in Fe, Co, Pd0.97Co0.03 and Pd0.97Fe0.03 systems: From Bulk to Thin-Films. https://doi.org/10.1140/epjp%2Fs13360-025-06884-y

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