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

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 halfmetallic states are observed from the density of states and band structure calculations.The total magnetic moments found for all studied compounds are 1 µ 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.

Electronic Structure and Thermoelectric Properties of Half-Heusler Alloys NiTZ

“…Wide range of materials has been explored for the potential TE devices such as organic 1 , chalcogenides 2,3 , skutterudites 4,5 , oxide perovskites 6,7 , hybrid perovskites [8][9][10] , triple-point metals 11 , and half-Heusler (hH) alloys [12][13][14][15][16][17][18][19][20][21][22][23] . Among them, Heusler compounds have gained much more attention since their discovery in 1903 due to their simple crystalline structure with fascinating properties that includes magnetism, half metallicity, superconductivity, optoelecronic, piezoelectric semiconductors, thermoelectricity, topological insulators and semimetals [24][25][26][27][28][29][30][31][32][33] .…”