Half-metallic antiferromagnetism in [1 1 1]-oriented CrX/FeX ( [formula omitted] and Se) monolayer superlattices

Abstract

We investigate the electronic structures of tetrahedrally coordinated monolayer superlattices (MSLs) with [1 1 1] orientation to search for half-metallic (HM) antiferromagnets (AFMs) that have no net magnetization, yet 100% spin polarization of the conduction electrons. Using a full-potential augmented plane wave method within density functional theory, we find two CrX/FeX ( X = S and Se) MSLs to be bulk HM AFMs, where two component magnetic ions in a super cell have antialigned local moments that cancel exactly because of the integer filling of an insulating channel. Although the electronic structure is quite similar, CrTe/FeTe MSLs do not show half metallicity.