Abstract
The structural and magnetic properties of Mn- and Pt-doped Fe-Rh alloys are investigated by first principles calculations. The 16-atom supercell (Fe8Rh8-xZx) with different initial spin configurations including ferromagnetic and two types of antiferromagnetic orders are considered. It is shown that in a case of Fe8Rh8-xMnx, the ferromagnetic spin configuration in a cubic cell is energetically favorable compared to other magnetic configurations. The addition of Mn content stimulates the martensitic transformation from ferromagnetic cubic phase to antiferromagnetic tetragonal one. Moreover, an increase in Mn content leads to increase in the energy difference between cubic and tetragonal phases which is equivalent of increase in a temperature of structural transformation. Contrary, for Fe8Rh8-xPtx, an increase in Pt content results to appearance of stable tetragonal state with the checkerboard-like antiferromagnetic configuration.
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