Influence of main group element on half metallic properties in half Heusler compound
We investigate the band structure, magnetism and density of states of half Heusler compounds CoCrZ (Z Si,Ge,P,As) based on the first principle calculations. Combined with molecular orbital hybridization theory, we discuss the influence of the main group element on half metallic properties of CoCrZ. It is found that the replacement of Ge for Si in CoCrSi can adjust the position of the Fermi level, and while it has no impact on the energy gap width and magnetic structure. However, the substitution of P for Si can effectively adjust the magnetism without disrupting its half metallicity. Our results demonstrate that the electronic structure of CoCrZ is mainly dependent on the number of valence electrons of the main group element.