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The structural, electronic, and magnetic properties of half-Heusler alloysCKMg and SiKMg are studied by using first-principle density functional theory.The calculations reveal the SiKMg alloy is a half-metallic ferromagnet with themagnetic moment of 1 $\mu_B$ per formula unit at equilibrium lattice constant.The magnetic moment mainly originates from the strong spin-polarization of $p$electrons of Si atom and partial involvement of $d$ electrons of K atom. Thehalf-metallic gap is 0.105 eV. The robustness of half-metallic against thelattice constants for SiKMg is also calculated. CKMg alloy is nearlyhalf-metallic with a spin polarization of 99.99 \%\ at equilibrium latticeconstant, but it is a good half-metallic alloy when a low pressure is applied.This shows CKMg is a very promising spintronic functional material.

A first-principle study of half-Heusler alloys CKMg and SiKMg