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

TL;DR

This paper investigates the structural, electronic, magnetic, and elastic properties of new semi-Heusler alloys MnNbZ and FeNbZ using density functional theory, revealing their potential for spintronic applications due to their half-metallicity and stability.

Contribution

It introduces and characterizes new MnNbZ and FeNbZ semi-Heusler alloys, highlighting their stability, magnetic properties, and suitability for spintronic devices.

Findings

Alloys exhibit ferromagnetic and half-metallic behavior.

MnNbAs shows highest ductility among studied compounds.

Materials are mechanically stable with potential spintronic applications.

Abstract

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