The half-metallicity of LiMgPdSn-type quaternary Heusler alloys FeMnScZ (Z=Al, Ga, In): A first-principle study

Based on the first-principles calculations, quaternary Heusler alloys FeMnScZ (Z=Al, Ga, In) including its phase stability, band gap, the electronic structures and magnetic properties has been studied systematically. We have found that, in terms of the equilibrium lattice constants, FeMnScZ (Z=Al, Ga, In) are half-metallic ferrimagnets, which can sustain the high spin polarization under a very large amount of lattice distortions. The half-metallic band gap in FeMnScZ (Z=Al, Ga, In) alloys originates from the t(1u)-t(2g) splitting instead of the e(u)-t(1u) splitting. The total magnetic moments are 3 mu B 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. According to the study, the conclusion can be drawn that all of these compounds which have a negative formation energy are possible to be synthesized experimentally. (C) 2015 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.