First-principles study on the magnetic properties of six potential half-metallic ferromagnets: Alkaline-earth (Ca, Sr) doped XC (X = Si, Ge, Sn)

Six half-metallic ferromagnets X0.75Y0.25C (X = Si, Ge, Sn and Y = Ca and Sr) with zinc-blende structure, resulting from alkaline-earth (Ca, Sr) substitution for X, are predicted based on the density functional theory. The calculated total magnetic moments of these ferromagnets are all integer 2.00 μB per supercell, which are one of important characters of half-metallic ferromagnets. Our calculations indicate that X0.75Y0.25C have wide spin gap and potentially have high Curie temperature. Alkaline-earth doping results in the spin-polarization and half-metallicity of these compounds. It is confirmed that the p–d exchange coupling is responsible for the ferromagnetism of X0.75Y0.25C.

► The alkaline-earth (Ca, Sr) doped XC (X = Si, Ge, Sn) result from the presence of half-metallic properties. ► The spin magnetic moment doped systems show all integer 2.00 μB. ► Alkaline-earth (Ca, Sr) doping XC (X = Si, Ge, Sn) have wide spin gap and potentially have high Curie temperature. ► The mechanism of the stabilization of ferromagnetism depends on the position of the impurity d levels with respect to the valence band edge.