Abstract
In the present work, the structural, magnetic and electronic properties of Rh-doped Fe–Pd alloys were studied by means of the first-principles approach. The calculations of the lattice parameters, formation energy, magnetic moments and total and partial densities of states were performed for ordered Fe70Pd30, Fe75Pd25, Fe50Pd50, Fe50Pd43.75Rh6.25, Fe50Pd37.5Rh12.5 compositions and disordered Fe75Pd25 one, which were formed by 16-atom supercell approach. It is shown that face-centered tetragonal structure is stable for all considered compositions instead of Fe70Pd30 and Fe75Pd25. For the latter, the disordered base-centered tetragonal structure is found to be favorable. Besides, the Rh addition results in decrease in the tetragonal ratio and to increase in the total magnetic moment.
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