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The study of structural, electronic, magnetic, and elastic properties of newseries of semi-Heusler alloys MnNbZ (Z=As, Sb) and FeNbZ (Z=Sn, Pb) has beenperformed by density functional theory. The magnetic phase and hence thestructural stability of the alloys were considered wherein ferromagnetic stateis found to stable. The half-metallic states are observed from the density ofstates and band structure calculations. The total magnetic moments found forall studied compounds are 1 $\mu_B$/f.u., which obey Slating-Pauling rule forsemi-Heusler with ferromagnetic behavior. The calculated elastic constantC$_{ij}$, cohesive energy, and formation energy confirmed that these materialsare mechanically stable. Among the four system, MnNbAs is found to have thehighest ductility while the remaining systems are found to be brittle innature. These properties confirmed that among others, MnNbAs is one of thenovel candidate for spintronic devices applications.

Structural, Elastic, Electronic and Magnetic Properties of MnNbZ (Z=As, Sb) and FeNbZ (Z=Sn, Pb) Semi-Heusler Alloys