Search for new half-metallic ferromagnets in zinc blende CaSi and CaGe by first-principles calculations

We present an investigation on the electronic structure and ferromagnetism for the hypothetical zinc blende (ZB) CaSi and CaGe by using first-principles full-potential linearized augmented plane-wave (FP-LAPW) calculations. It is found that ZB CaSi and CaGe are half-metallic (HM) ferromagnets without any transition-metal component; they have a magnetic moment of 2.000 µ(B) per formula unit. Analysis of the density of states and magnetic moment indicates that their magnetism mainly originates from the spin polarization of anion p states and the hybridization between the anion p states and the Ca d states. We also find that the half-metallicity can be maintained even when the lattice constant of ZB CaSi and CaGe is compressed up to 8% and 5%, respectively. The absence of the transition-metal atoms makes ZB CaSi and CaGe attractive not only as materials for possible spintronics devices but also as model objects for the study of new mechanisms of the formation of half-metallic ferromagnetism in s-p electron systems.