Electronic structure and ferromagnetism of Fe11NiSi4, Fe11CoSi4, Fe11CrSi4 and Fe3Si from first principles

Based on the density functional theory (DFT), the plane-wave pseudopotential method was used to calculate structural stabilities, electronic structures, and ferromagnetism of Fe3Si, Fe11NiSi4, Fe11CoSi4 and Fe11CrSi4 intermetallic compound. This study showed that the Fe11NiSi4 and Fe11CrSi4 phase are more stable than Fe3Si phase, especially Fe11NiSi4, but decreased with Fe11CoSi4 phase. Calculating the density of states and the Mulliken electronic populations showed that Fe11NiSi4 had the highest structural stability because of its Fermi level, which was close to the bottom of the pseudo-gap. Fe11NiSi4 also had the largest Mulliken population, which increased the metallic bonding of the alloying system. The total magnetic moments of Fe11NiSi4, Fe11CoSi4 and Fe11CrSi4 were 20.04μB, 19.98μB, and 18.81μB, respectively. These magnetic moments mainly originated from the 3d spin polarization of Fe and those of additional atoms.