https://doi.org/10.1140/epjp/s13360-025-06884-y
Regular Article
DFT investigation of magnetocrystalline anisotropy in Fe, Co, 
and 
systems: from bulk to thin-films
1
Center of Semiconductor Devices and Nanotechnology, Computational Materials Science Laboratory, Yerevan State University, 1 Alex Manoogian St., 0025, Yerevan, Republic of Armenia
2
Institute for Information Transmission Problems of the Russian Academy of Sciences (Kharkevich Institute), Bolshoy Karetny per. 19, Build.1, 127051, Moscow, Russia
3
Institute of Physics, Kazan Federal University, 16 Kremlyovskaya str., 420008, Kazan, Russia
4
E.K. Zavoisky Physical-Technical Institute of RAS, 10/7 Sibirsky tract, 420029, Kazan, Russia
Received:
27
May
2025
Accepted:
22
September
2025
Published online:
3
October
2025
The nature of low-impurity ferromagnetism remains a challenging problem in the solid-state community because of the strong dependence of magnetic properties on composition, concentration, and structural geometry of diluted alloys. To shed light on this complexity, we conducted a comprehensive density functional theory investigation of magnetocrystalline anisotropy in Fe, Co, systems across bulk, monolayer, and thin-film geometries. By employing advanced noncollinear spin–orbit coupling calculations, we accurately evaluated the magnetocrystalline anisotropy energies, complemented by detailed atomic-, spin-, and orbital-resolved density of states analyses. Our findings reveal that Fe and Co exhibit contrasting easy-axis orientations that strongly depend on the system geometry. Remarkably, even a low Co doping level of 3 at.% in Pd is sufficient to drive anisotropy trends closely mirroring those of pure Co. In contrast, Pd–Fe systems at the same concentration do not reproduce the anisotropy of pure Fe, showing isotropic behavior in bulk. These insights offer valuable perspectives on tuning magnetic anisotropy through minimal doping in diluted alloys.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2025
Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
