Ab initio calculation of half-metallic ferromagnetism in zinc-blende (CaN)1/(AlN)x and (CaN)x/(AlN)1 (x=2, 3) (001) superlattices

• Zinc-blende (CaN)1/(AlN)x and (CaN)x/(AlN)1 (x = 2, 3) superlattices in the (001) direction.
• Very stable half-metallic ferromagnetic behaviors.
• The p–d hybridization of N and Ca is responsible for the magnetization.
• The magnetic moments of these superlattices are related to the ratio of the layer numbers.

Using first-principles density functional theory calculations, we investigated the electronic and magnetic properties of zinc-blende (CaN)1/(AlN)x and (CaN)x/(AlN)1 (x  =2, 3) superlattices in the (001) direction. With a total magnetic moment of 1μB for (CaN)1/(AlN)2, 2μB for (CaN)2/(AlN)1, 1μB for (CaN)1/(AlN)3, and 3μB for (CaN)3/(AlN)1, these four superlattices show very stable half-metallic ferromagnetic behaviors. The analysis of the partial density of states reveals that the p–d hybridization of N and Ca is responsible for the magnetization. Besides, it is shown that the magnetic properties of these multilayer superlattices can be controlled by changing the ratio of the layer numbers of dissimilar materials.