Ab initio Investigation of Impurity Ferromagnetism in the Pd1−xFex Alloys: Concentration and Position Dependences

Irina Piyanzina,Rustam Khaibullin,Lenar Tagirov,Amir Gumarov

doi:10.3390/cryst11101257

Irina Piyanzina, Rustam Khaibullin + Show 2 more

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https://doi.org/10.3390/cryst11101257

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Abstract

We present the results of ab initio studies of the structural and magnetic properties of the Pd host matrix doped by Fe atoms at various concentrations. By means of the density functional theory, we deduce that iron impurities are able to initialize significant magnetization of the Pd atoms, when the impurity concentration exceeds 3 at.%. We also demonstrate that the induced magnetization depends on impurity positions in the host matrix, in particular, there is a maximum of magnetization for a uniform distribution of the iron solute.

Highlights

The Pd1− x Fex alloys have been known and studied for a long time; pioneering works date back to 1938 by Fallot [1]
We found that the total magnetization of a cell with seven Fe solute atoms gives rise to the highest total magnetic moment calculated per Fe atom, which equals ≈ 8 μB
We have demonstrated that calculations within the density functional theory can reproduce basic experimental results obtained for Pd1− x Fex alloys

Summary

Introduction

The Pd1− x Fex alloys have been known and studied for a long time; pioneering works date back to 1938 by Fallot [1]. Iron alloys and compounds were calculated by means of the spin-polarized and scalar relativistic tight-binding linear muffin tin orbital method (TB-LMTO) within atomic sphere approximation (ASA), together with the coherent potential approximation (CPA) to describe random Pd–Fe solutions Another very recent study should be mentioned, where DFT calculations of the formation energy of the possible phases in Fe–Pd binary alloys were investigated [28].

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