Abstract
In this work, the structural and magnetic properties of Ni- and Pd-doped Fe-Rh alloys are investigated by using the density functional theory calculations. The ab initio calculations have been carried out by using the 16-atom supercell approach with different initial spin configurations. It was shown that the checkerboard-like antiferromagnetic configuration of Fe-Rh is more energetically favorable compared with other configurations. The addition of third element into Fe-Rh system slightly changes the optimized lattice parameter and stimulates the martensitic phase transformation.
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