Electronic and Magnetic Properties of Ru₂FeSi_1−xGe_x Alloys in B2 Structure: a First-Principle Study

In this letter, structural, electronic structure, and magnetic properties of Ru₂FeSi_1−xGe_x were analyzed for the first time in the stable B2 phase by using the first-principle calculation. The exchange and correlation potentials are described by using generalized gradient approximations (GGA) The B₂ structure is found to be energetically more favorable than the L2₁ structure. It was found that the lattice parameters increase linearly with increasing x. For all the range studied, the Ru₂FeSi_1−xGe_x alloys exhibit a metallic character. The origin of magnetic moment is due to the exchange splitting of Fe-d states, and the atomic magnetic moment of the present material originates mainly from Fe atom.