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arXiv · 2502.07485

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

Irina I. Piyanzina·Zarina I. Minnegulova·Regina M. Burganova·Oleg V. Nedopekin·Igor V. Yanilkin·Vasiliy S. Stolyarov·Amir I. Gumarov
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Abstract

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.

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Irina I. Piyanzina, Zarina I. Minnegulova, Regina M. Burganova, Oleg V. Nedopekin, Igor V. Yanilkin, Vasiliy S. Stolyarov, Amir I. Gumarov. 2025-02-11. 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. https://arxiv.org/abs/2502.07485

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