Antiferromagnetism and Atomic Disorder in Fe₂VSi

Abstract

To expand our knowledge of Fe₂VSi, band calculations (LMTO-ASA) have been performed for paramagnetic (P), ferromagnetic (F) and antiferromagnetic (AF) orderings. The total-energy results show the following facts: AF is the most stable among those orderings; The deformation from cubic to tetragonal structures contributes to the stabilization of AF. These facts were also investigated in terms of “band energy” estimated from DOS. Concerning magnetic moments, those on Fe atoms are slightly enhanced from F to AF. The result for (Fe_15⁄16V_1⁄16)₂(V_7⁄8Fe_1⁄8)Si indicates the possibility of the existence of Fe atoms with large magnetic moments due to the atomic disorder between Fe and V atoms.