DFT Investigation of Magnetocrystalline Anisotropy in Fe, Co, Pd0.97Co0.03 and Pd0.97Fe0.03 systems: From Bulk to Thin-Films
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| Format: | Preprint |
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2025
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| _version_ | 1866912688455548928 |
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| author | Piyanzina, Irina I. Burganova, Regina M. Zakaryan, Hayk Minnegulova, Zarina I. Yanilkin, Igor V. Gumarov, Amir I. |
| author_facet | Piyanzina, Irina I. Burganova, Regina M. Zakaryan, Hayk Minnegulova, Zarina I. Yanilkin, Igor V. Gumarov, Amir I. |
| contents | 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2505_08416 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | DFT Investigation of Magnetocrystalline Anisotropy in Fe, Co, Pd0.97Co0.03 and Pd0.97Fe0.03 systems: From Bulk to Thin-Films Piyanzina, Irina I. Burganova, Regina M. Zakaryan, Hayk Minnegulova, Zarina I. Yanilkin, Igor V. Gumarov, Amir I. Materials Science Strongly Correlated Electrons 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. |
| title | DFT Investigation of Magnetocrystalline Anisotropy in Fe, Co, Pd0.97Co0.03 and Pd0.97Fe0.03 systems: From Bulk to Thin-Films |
| topic | Materials Science Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2505.08416 |