In this investigation, Density Functional Theory (DFT) was employed to compute the electronic and magnetic characteristics of the Heusler Compound Mn₂ScZ (Z=P, As, Sb, Bi). The study involved the computation and analysis of Electronic Structures, Density of States, and Magnetic Properties in both minority and majority spins, aiming to forecast Half-Metallicity. Optimizing the lattice parameter of the Heusler Compound in the magnetic phase was utilized to identify the more energetically stable structure between Cu₂MnAl and Hg₂CuTi type structures. The hybridization of d orbitals of neighboring atoms in the lattice is put forward as the reason behind the emergence of a half-metallic gap in these compounds.

Ferromagnets, DFT, Heusler Compound