Investigation of SGS alloys CoNbMnZ (Z = As, Sb) suitable for dissipationless spintronic devices and thermoelectric technology

Abstract

AbstractThe current study examines two quaternary Heusler alloys, CoNbMnZ (Z = As, Sb). The structural optimization displays a Y2‐type structure with a ferromagnetic feature as a stable state. Mechanical characteristics, cohesive, and formation energies further support the stability of these materials. The generalized gradient method band structure depicts the metallic character of both alloys. Upon integrating the modified Becke–Johnson potential to the generalized gradient method, the alloys signify a spin gapless semiconducting nature (SGS). The origin of the spin gapless property is explained using constituent hybridization through schematic representation. Since SGS alloys have zero spin‐flip energy, both holes and electrons display 100% spin polarization, making them ideal candidates for spintronics applications, which is a unique property of these alloys. Both alloys have a magnetic moment 2μB following the Slater–Pauling rule MT = ZT − 24. Furthermore, the computed thermoelectric properties suggest that these alloys are thermo‐efficient, might generate thermoelectric power, and act as green energy materials.