Gao, G. Y., Yao, K. L., Sasioglu, E., Sandratskii, L. M., Liu, Z. L., Jiang, J. L.
Half-metallic ferromagnetism in zinc-blende CaC, SrC, and BaC from first principles
Physical Review B 75, (17),pp 174442/1-7 (2007)
Using the first-principles full-potential linearized augmented plane-wave method based on density functional theory, we have investigated the electronic structure and magnetism of hypothetical MC (M=Mg, Ca, Sr, and Ba)compounds with the zinc-blende (ZB) crystal structure. It is shown that ZB CaC, SrC, and BaC are half-metallic ferromagnets with large half-metallic gaps (up to 0.83 eV). The half metallicity is found to be robust with respect to the lattice compression and is maintained up to the lattice-constant contraction of 14origin and properties of the half-metallic ferromagnetism of s-p electron systems.
TH-2007-10