Site preference, magnetism and lattice vibrations of intermetallics Lu2Fe17−xTx (T=Cr, Mn, Ru)

Abstract We present an atomistic study on the phase stability, site preference and lattice constants of the rare earth intermetallics Lu 2 Fe 17− x T x ( T =Cr, Mn, Ru). The calculated preferential occupation site of ternary element T is found to be the 4 f site. The order of site preference is given as 4 f , 12 k , 12 j and 6 g for Lu 2 Fe 17− x T x . The calculated lattice parameters are corresponding to the experimental results. We have calculated the magnetic moments of Lu 2 Fe 17− x T x compounds. Results show that the calculated total magnetic moment of Lu 2 Fe 17 compound is M =37.34 μ B /f.u. In addition, the total and partial phonon densities of states are evaluated first for these complicated structures.