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| Main Authors: | , , , , , , |
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| Format: | Preprint |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2502.07485 |
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| _version_ | 1866929710176403456 |
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| author | Piyanzina, Irina I. Minnegulova, Zarina I. Burganova, Regina M. Nedopekin, Oleg V. Yanilkin, Igor V. Stolyarov, Vasiliy S. Gumarov, Amir I. |
| author_facet | Piyanzina, Irina I. Minnegulova, Zarina I. Burganova, Regina M. Nedopekin, Oleg V. Yanilkin, Igor V. Stolyarov, Vasiliy S. Gumarov, Amir I. |
| contents | The nature of low-impurity ferromagnetism remains a challenging problem in the solid-state community. Despite initial experiments dating back to the mid-20th century, a comprehensive theoretical explanation and reliable ab initio evaluations have remained elusive. The present research aims to bridge this gap by refining first-principle calculations by elucidating the magnetic and electronic behavior of Pd1-xMx alloys (where M = Mn, Fe, Co, Ni). Our study includes calculations of magnetic properties throughout the range of impurity concentrations, from 1 to 100 atomic percent (at.%), where we estimate critical concentrations and perform a comparative analysis for the listed alloys. Furthermore, electronic structure was analyzed, including the calculations of atomic, spin, and orbital-resolved states density, and exploration of the spatial formation of magnetic clusters containing ferromagnetic impurities across all concentration ranges. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2502_07485 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Effect of 3d Transition Metal Doping (Mn, Fe, Co, Ni) on the Electronic and Magnetic Properties of Pd Alloys at Low Impurity Concentrations: An Ab initio Study Piyanzina, Irina I. Minnegulova, Zarina I. Burganova, Regina M. Nedopekin, Oleg V. Yanilkin, Igor V. Stolyarov, Vasiliy S. Gumarov, Amir I. Materials Science The nature of low-impurity ferromagnetism remains a challenging problem in the solid-state community. Despite initial experiments dating back to the mid-20th century, a comprehensive theoretical explanation and reliable ab initio evaluations have remained elusive. The present research aims to bridge this gap by refining first-principle calculations by elucidating the magnetic and electronic behavior of Pd1-xMx alloys (where M = Mn, Fe, Co, Ni). Our study includes calculations of magnetic properties throughout the range of impurity concentrations, from 1 to 100 atomic percent (at.%), where we estimate critical concentrations and perform a comparative analysis for the listed alloys. Furthermore, electronic structure was analyzed, including the calculations of atomic, spin, and orbital-resolved states density, and exploration of the spatial formation of magnetic clusters containing ferromagnetic impurities across all concentration ranges. |
| title | Effect of 3d Transition Metal Doping (Mn, Fe, Co, Ni) on the Electronic and Magnetic Properties of Pd Alloys at Low Impurity Concentrations: An Ab initio Study |
| topic | Materials Science |
| url | https://arxiv.org/abs/2502.07485 |