Structural, electronic and magnetic properties of the Fe8−xMnxRh8 compound: A density functional study

Based on the framework of a generalized gradient approximation (GGA) to density functional theory (DFT), the structural, electronic and magnetic properties of the Fe8−xMnxRh8 compound have been studied. Results show that by adding Mn into FeRh system the optimized lattice parameter slightly changes and it follows the Vegard’s law. It’s also found that the electronic states near the Fermi level are mainly contributed by the Rh states. They are characterized by a decrease or an increase of the occupation number of Min- and Maj-spin. Moreover, Fe and Rh show spin moments that are not enhanced with respect to the bulk magnetic moments. However, the Mn local moments are significantly enhanced as result of Fe substitution by Mn for the x = 4 fraction. This is a consequence of the charge transfer from Fe to Mn.