Ab initio studies of structural stability, magneto-electronic properties of CoHfSi and CoHfGe half-heusler compounds

Herein, we have calculated the fundamental properties of CoHfSi and CoHfGe half Heusler alloys within the simulation scheme of density functional theory (DFT) as embedded in Wien2k. First and foremost, the structural optimization signifies that the alloy suitably crystallizes in cubic C1b structure with Y1 as dominant ferromagnetic phase. The electronic properties has been computed within the applied approximation schemes like Generalized Gradient Approximation (GGA) along with modified Becke Johnson (mBJ) potential. From the interpretation of electronic band structures and density of states within GGA and GGA+mBJ signifies there is band gap revealing half metallic behaviour with spin-up as metallic and spin-dn prevails the semiconducting behaviour. In addition, the spin-splitting corresponding to their band structures offer a net magnetism in its lattice structure which lends their opportunities towards spintronic applications. (author)