Phase stability, band gap, and electronic and magnetic properties of quaternary heusler alloys FeMnScZ (Z = Al, Ga, In)

Abstract

By using the first-principles calculations, we have systematically investigated the phase stability, band gap, and electronic structures and magnetic properties of quaternary Heusler alloys FeMnScZ (Z = Al, Ga, In). We found that FeMnScZ (Z = Al, Ga, In) alloys are half-metallic ferrimagnets at their equilibrium lattice constants and retain a high spin polarization over a quite wide range of lattice distortions. The half-metallic band gap in the FeMnScZ (Z = Al, Ga, In) alloys arises from t 1u-t 2g splitting but not e u-t 1u splitting. The total magnetic moments are 3 µB per unit cell for FeMnScZ (Z = Al, Ga, In) alloys, following the Slater-Pauling rule with the total number of valence electrons minus 18 rather than 24. Moreover, all of these alloys have a negative formation energy, which implies that they can be synthesized experimentally.