$d^0$ half-metallic ferromagnetism in CaN and CaAs pnictides: An ab initio study

Abstract

Conventional magnetism occurs in systems which contain transition metals or rare earth ions with partially filled $d$ or $f$ shells. It is theoretically predicted that compounds of groups IA and IIA with IV and V, in some structural phases, are ferromagnetic half-metals which made them new candidates for spintronics applications. Employing density functional theory (DFT) we investigate magnetism in binary compounds CaN and CaAs. Regarding the structure of analogous magnetic materials and experimental results of CaAs synthesis, we have considered two cubic structures: rocksalt (RS) and zincblende (ZB), and four hexagonal structures: NiAs, wurtzite (WZ), anti-NiAs, and NaO. The calculated results show that CaN in cubic, NiAs, and wurtzite structures, and CaAs only in zincblende phase have ferromagnetic ground states with a magnetic moment of $1μ_B$. Electronic structure analysis of these materials indicates that magnetism originates from anion $p$ states. Existence of flat $p$ bands and consequently high density of states at the Fermi level of magnetic structures gives rise to Stoner spin splitting and spontaneous ferromagnetism.