Mechanical Stability, Electronic, and Magnetic Properties of XZrAs (X = Cr, Mn, V) Half-Heusler Compounds

The structural, half-metallic, and elastic characteristics of XZrAs (X = Cr, Mn, V) half-Heusler compounds were theoretically calculated using the WIEN2k code. For term potential exchange correlation (XC), we electronic, magnetic properties generalized gradient approximation (GGA). type 1 arrangement in ferromagnetic (FM) phases is more energetically stable than other arrangements all compounds. spin-up electrons both Mn) III structure are semiconducting with energy gaps, whereas spin-dn metallic. Research has also been done on VZrAs compound, which exhibits metallic I structures. elastically ductile, according to Cij constants. Finally, at equilibrium lattice constants a 6.1196 A° for MnZrAs 6.142 CrZrAs, real half-metal materials (HMF) produced from within 3 µB 2µB, respectively.